3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate

C49H95N11O14 — CID 158912599

IUPAC3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate
SMILESCC(C)(C)OC(=O)NC1(C)CCCNC1=O.CC(C)(C)OC(=O)NC1CCCNC1=O.CN1CCCC(NC(=O)OC(C)(C)C)C1=O.COC(=O)C(C)CCCN.NC1CCCNC1=O.NCCCC(N)C(=O)O
InChIInChI=1S/2C11H20N2O3.C10H18N2O3.C7H15NO2.C5H12N2O2.C5H10N2O/c1-10(2,3)16-9(15)13-11(4)6-5-7-12-8(11)14;1-11(2,3)16-10(15)12-8-6-5-7-13(4)9(8)14;1-10(2,3)15-9(14)12-7-5-4-6-11-8(7)13;1-6(4-3-5-8)7(9)10-2;6-3-1-2-4(7)5(8)9;6-4-2-1-3-7-5(4)8/h5-7H2,1-4H3,(H,12,14)(H,13,15);8H,5-7H2,1-4H3,(H,12,15);7H,4-6H2,1-3H3,(H,11,13)(H,12,14);6H,3-5,8H2,1-2H3;4H,1-3,6-7H2,(H,8,9);4H,1-3,6H2,(H,7,8)
InChIKeyJGVLHIMBOVPOFO-UHFFFAOYSA-N
MW1062.36 g/mol
LogP2.00
Rot. Bonds11

About 3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate

3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate (PubChem CID 158912599) has the molecular formula C49H95N11O14 and a molecular weight of 1062.36 g/mol. Its IUPAC name is 3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate.

Molecular Properties

Compound Name3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate
PubChem CID158912599
Molecular FormulaC49H95N11O14
Molecular Weight1062.36 g/mol
Exact Mass1061.71
IUPAC Name3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate
SMILESCC(C)(C)OC(=O)NC1(C)CCCNC1=O.CC(C)(C)OC(=O)NC1CCCNC1=O.CN1CCCC(NC(=O)OC(C)(C)C)C1=O.COC(=O)C(C)CCCN.NC1CCCNC1=O.NCCCC(N)C(=O)O
InChIInChI=1S/2C11H20N2O3.C10H18N2O3.C7H15NO2.C5H12N2O2.C5H10N2O/c1-10(2,3)16-9(15)13-11(4)6-5-7-12-8(11)14;1-11(2,3)16-10(15)12-8-6-5-7-13(4)9(8)14;1-10(2,3)15-9(14)12-7-5-4-6-11-8(7)13;1-6(4-3-5-8)7(9)10-2;6-3-1-2-4(7)5(8)9;6-4-2-1-3-7-5(4)8/h5-7H2,1-4H3,(H,12,14)(H,13,15);8H,5-7H2,1-4H3,(H,12,15);7H,4-6H2,1-3H3,(H,11,13)(H,12,14);6H,3-5,8H2,1-2H3;4H,1-3,6-7H2,(H,8,9);4H,1-3,6H2,(H,7,8)
InChIKeyJGVLHIMBOVPOFO-UHFFFAOYSA-N
XLogP2.00
TPSA390.28 Ų
H-Bond Donors11
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001062.36
LogP ≤ 52.00
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)
CID 158724419
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CID 159336559
Tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;methane;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)
CID 159679243
H-Ile-Gly-morpholide.Boc-Ile-Gly-morpholide.H-Gly-morpholide.Boc-Ile-OH.HCl
CID 160075342
(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride
CID 160181966
(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-yl-2-oxoethyl)pentanamide;2-amino-1-morpholin-4-ylethanone;tert-butyl N-[(2S,3S)-3-methyl-1-[(2-morpholin-4-yl-2-oxoethyl)amino]-1-oxopentan-2-yl]carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;hydrochloride
CID 160530443
sodium;(2R)-4-acetyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid;1-[(3R)-3-(oxomethyl)piperidin-1-yl]ethanone;(3R)-piperidine-3-carboxylic acid;hydroxide
CID 161293509
tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;(2S,3S)-2,3-dimethyl-N-(2-morpholin-4-ylpropyl)pentanamide;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride
CID 161571585
Tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;methane;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)
CID 161609371
3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 2,5-diaminopentanoate
CID 161953595
(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride
CID 162153883
(2S,3S)-2-amino-3-methyl-N-(2-morpholin-4-ylpropyl)pentanamide;tert-butyl N-[(2S,3S)-3-methyl-1-(2-morpholin-4-ylpropylamino)-1-oxopentan-2-yl]carbamate;methane;(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid;2-morpholin-4-ylpropan-1-amine;hydrochloride
CID 162255727

Frequently Asked Questions

What is the IUPAC name of 3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate?
The IUPAC name of 3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate (CID 158912599) is 3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate.
What is the SMILES notation for 3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate?
The canonical SMILES for 3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate is CC(C)(C)OC(=O)NC1(C)CCCNC1=O.CC(C)(C)OC(=O)NC1CCCNC1=O.CN1CCCC(NC(=O)OC(C)(C)C)C1=O.COC(=O)C(C)CCCN.NC1CCCNC1=O.NCCCC(N)C(=O)O.
What is the InChIKey of 3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate?
The InChIKey is JGVLHIMBOVPOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H20N2O3.C10H18N2O3.C7H15NO2.C5H12N2O2.C5H10N2O/c1-10(2,3)16-9(15)13-11(4)6-5-7-12-8(11)14;1-11(2,3)16-10(15)12-8-6-5-7-13(4)9(8)14;1-10(2,3)15-9(14)12-7-5-4-6-11-8(7)13;1-6(4-3-5-8)7(9)10-2;6-3-1-2-4(7)5(8)9;6-4-2-1-3-7-5(4)8/h5-7H2,1-4H3,(H,12,14)(H,13,15);8H,5-7H2,1-4H3,(H,12,15);7H,4-6H2,1-3H3,(H,11,13)(H,12,14);6H,3-5,8H2,1-2H3;4H,1-3,6-7H2,(H,8,9);4H,1-3,6H2,(H,7,8).
What are the key properties of 3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate?
3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate has a molecular weight of 1062.36 g/mol, XLogP of 2.00, 11 rotatable bonds, 11 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopiperidin-2-one;tert-butyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(3-methyl-2-oxopiperidin-3-yl)carbamate;tert-butyl N-(2-oxopiperidin-3-yl)carbamate;2,5-diaminopentanoic acid;methyl 5-amino-2-methylpentanoate is sourced from PubChem (CID 158912599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).