1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate

C21H33N3O4 — CID 174695760

IUPAC1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate
SMILESCC(C)C(Cc1ccc(N2CCCCC2)nc1)(C(=O)ON)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O4/c1-15(2)21(19(26)28-22,18(25)27-20(3,4)5)13-16-9-10-17(23-14-16)24-11-7-6-8-12-24/h9-10,14-15H,6-8,11-13,22H2,1-5H3
InChIKeyQTMPDVCTLXJGOF-UHFFFAOYSA-N
MW391.51 g/mol
LogP3.02
Rot. Bonds6

About 1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate

1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate (PubChem CID 174695760) has the molecular formula C21H33N3O4 and a molecular weight of 391.51 g/mol. Its IUPAC name is 1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Name1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate
PubChem CID174695760
Molecular FormulaC21H33N3O4
Molecular Weight391.51 g/mol
Exact Mass391.25
IUPAC Name1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate
SMILESCC(C)C(Cc1ccc(N2CCCCC2)nc1)(C(=O)ON)C(=O)OC(C)(C)C
InChIInChI=1S/C21H33N3O4/c1-15(2)21(19(26)28-22,18(25)27-20(3,4)5)13-16-9-10-17(23-14-16)24-11-7-6-8-12-24/h9-10,14-15H,6-8,11-13,22H2,1-5H3
InChIKeyQTMPDVCTLXJGOF-UHFFFAOYSA-N
XLogP3.02
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate with MolForge

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Related Compounds

tert-butyl N-[2-[[N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N'-methylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111885588
1-(6-piperidin-1-yl-3-pyridinyl)propan-2-one
CID 83888260
(2R)-2-amino-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]propanamide
CID 119846624
tert-butyl N-[6-(azepan-1-yl)-3-pyridinyl]carbamate
CID 113015925
N-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-2,2-dimethylpropanamide
CID 71842545
2-methyl-N-[(6-pyrrolidin-1-yl-3-pyridinyl)methyl]butanamide
CID 46598711
5-(2-methylpropyl)-2-pyrrolidin-1-ylpyridine
CID 59000961
tert-butyl N-[(6-piperidin-1-yl-3-pyridinyl)amino]carbamate
CID 151643186
2,2-dimethyl-N-[(6-piperidin-1-yl-3-pyridinyl)methyl]butanamide
CID 71842567
tert-butyl 2-(6-piperidin-1-yl-3-pyridinyl)piperidine-1-carboxylate
CID 102541520
tert-butyl N-[3-[[N'-[[6-(azepan-1-yl)-3-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate
CID 111887655
1-[5-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 146344171

Frequently Asked Questions

What is the IUPAC name of 1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate?
The IUPAC name of 1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate (CID 174695760) is 1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate.
What is the SMILES notation for 1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate?
The canonical SMILES for 1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate is CC(C)C(Cc1ccc(N2CCCCC2)nc1)(C(=O)ON)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate?
The InChIKey is QTMPDVCTLXJGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O4/c1-15(2)21(19(26)28-22,18(25)27-20(3,4)5)13-16-9-10-17(23-14-16)24-11-7-6-8-12-24/h9-10,14-15H,6-8,11-13,22H2,1-5H3.
What are the key properties of 1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate?
1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate has a molecular weight of 391.51 g/mol, XLogP of 3.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-amino 3-O-tert-butyl 2-[(6-piperidin-1-yl-3-pyridinyl)methyl]-2-propan-2-ylpropanedioate is sourced from PubChem (CID 174695760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).