tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)

C50H98N12O11 — CID 158724419

IUPACtert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)
SMILESCC(C)(C)OC(=O)N1CCCC(C(N)=O)C1.CC(C)(C)OC(=O)N1CCCC(N)C1.NC(=O)C1CCCNC1.NC(=O)C1CCCNC1.NC1CCCNC1.O=C(O)C1CCCNC1.O=C(O)C1CCCNC1
InChIInChI=1S/C11H20N2O3.C10H20N2O2.2C6H12N2O.2C6H11NO2.C5H12N2/c1-11(2,3)16-10(15)13-6-4-5-8(7-13)9(12)14;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;2*7-6(9)5-2-1-3-8-4-5;2*8-6(9)5-2-1-3-7-4-5;6-5-2-1-3-7-4-5/h8H,4-7H2,1-3H3,(H2,12,14);8H,4-7,11H2,1-3H3;2*5,8H,1-4H2,(H2,7,9);2*5,7H,1-4H2,(H,8,9);5,7H,1-4,6H2
InChIKeyIKHVELMBSMPWBE-UHFFFAOYSA-N
MW1043.41 g/mol
LogP1.24
Rot. Bonds5

About tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)

tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid) (PubChem CID 158724419) has the molecular formula C50H98N12O11 and a molecular weight of 1043.41 g/mol. Its IUPAC name is tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid).

Molecular Properties

Compound Nametert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)
PubChem CID158724419
Molecular FormulaC50H98N12O11
Molecular Weight1043.41 g/mol
Exact Mass1042.75
IUPAC Nametert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)
SMILESCC(C)(C)OC(=O)N1CCCC(C(N)=O)C1.CC(C)(C)OC(=O)N1CCCC(N)C1.NC(=O)C1CCCNC1.NC(=O)C1CCCNC1.NC1CCCNC1.O=C(O)C1CCCNC1.O=C(O)C1CCCNC1
InChIInChI=1S/C11H20N2O3.C10H20N2O2.2C6H12N2O.2C6H11NO2.C5H12N2/c1-11(2,3)16-10(15)13-6-4-5-8(7-13)9(12)14;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;2*7-6(9)5-2-1-3-8-4-5;2*8-6(9)5-2-1-3-7-4-5;6-5-2-1-3-7-4-5/h8H,4-7H2,1-3H3,(H2,12,14);8H,4-7,11H2,1-3H3;2*5,8H,1-4H2,(H2,7,9);2*5,7H,1-4H2,(H,8,9);5,7H,1-4,6H2
InChIKeyIKHVELMBSMPWBE-UHFFFAOYSA-N
XLogP1.24
TPSA375.14 Ų
H-Bond Donors12
H-Bond Acceptors16
Rotatable Bonds5
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.41
LogP ≤ 51.24
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1016

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Related Compounds

tert-butyl N-methyl-N-piperidin-4-ylcarbamate;tert-butyl N-methyl-N-[1-(3-piperidin-1-ylpropanoyl)piperidin-4-yl]carbamate;1-[4-(methylamino)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;3-piperidin-1-ylpropanoic acid;hydrochloride
CID 158365091
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
1-O-tert-butyl 3-O-ethyl 4-piperidin-1-ylpiperidine-1,3-dicarboxylate;(4-piperidin-1-ylpiperidin-3-yl)methanol
CID 159252689
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
tert-butyl (3R)-3-formylpiperidine-1-carboxylate;1-O-tert-butyl 3-O-methyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3S)-3-(piperidin-1-ylmethyl)piperidine-1-carboxylate;1-[[(3R)-piperidin-3-yl]methyl]piperidine
CID 160116926
Azanide;[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]azanide;1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid;piperidine-3-carbonylazanide;tris(rubidium(1+))
CID 160649069
acetyl acetate;(3R)-1-acetyl-N-methylpiperidine-3-carboxamide;1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-[(3S)-3-(methylcarbamoyl)piperidine-1-carbonyl]piperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;ethyl (3R)-1-acetylpiperidine-3-carboxylate;ethyl (3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate;ethyl (3S)-piperidine-3-carboxylate;ethyl (3R)-piperidine-3-carboxylate
CID 160933114
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
acetyl acetate;(3R)-1-acetyl-N-methylpiperidine-3-carboxamide;(3S)-1-[(3R)-1-acetylpiperidine-3-carbonyl]-N-methylpiperidine-3-carboxamide;1-O-tert-butyl 3-O-ethyl (3R)-piperidine-1,3-dicarboxylate;tert-butyl (3R)-3-[(3S)-3-(methylcarbamoyl)piperidine-1-carbonyl]piperidine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;ethyl (3R)-1-acetylpiperidine-3-carboxylate;ethyl (3S)-1-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]piperidine-3-carboxylate;ethyl (3S)-piperidine-3-carboxylate;ethyl (3R)-piperidine-3-carboxylate
CID 161602394
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)?
The IUPAC name of 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) is tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid).
What is the SMILES notation for tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)?
The canonical SMILES for tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid) is CC(C)(C)OC(=O)N1CCCC(C(N)=O)C1.CC(C)(C)OC(=O)N1CCCC(N)C1.NC(=O)C1CCCNC1.NC(=O)C1CCCNC1.NC1CCCNC1.O=C(O)C1CCCNC1.O=C(O)C1CCCNC1.
What is the InChIKey of tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)?
The InChIKey is IKHVELMBSMPWBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3.C10H20N2O2.2C6H12N2O.2C6H11NO2.C5H12N2/c1-11(2,3)16-10(15)13-6-4-5-8(7-13)9(12)14;1-10(2,3)14-9(13)12-6-4-5-8(11)7-12;2*7-6(9)5-2-1-3-8-4-5;2*8-6(9)5-2-1-3-7-4-5;6-5-2-1-3-7-4-5/h8H,4-7H2,1-3H3,(H2,12,14);8H,4-7,11H2,1-3H3;2*5,8H,1-4H2,(H2,7,9);2*5,7H,1-4H2,(H,8,9);5,7H,1-4,6H2.
What are the key properties of tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid)?
tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid) has a molecular weight of 1043.41 g/mol, XLogP of 1.24, 5 rotatable bonds, 12 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-aminopiperidine-1-carboxylate;tert-butyl 3-carbamoylpiperidine-1-carboxylate;piperidin-3-amine;bis(piperidine-3-carboxamide);bis(piperidine-3-carboxylic acid) is sourced from PubChem (CID 158724419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).