(3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid

C14H23N3O4 — CID 69193681

IUPAC(3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H](NC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)C1
InChIInChI=1S/C14H23N3O4/c18-12-6-10-3-4-11(7-12)17(10)13(19)15-9-2-1-5-16(8-9)14(20)21/h9-12,18H,1-8H2,(H,15,19)(H,20,21)/t9-,10-,11+,12?/m0/s1
InChIKeyDIUZGRBWLCIPRA-WSMDXJOWSA-N
MW297.36 g/mol
LogP0.83
Rot. Bonds1

About (3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid

(3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid (PubChem CID 69193681) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is (3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid
PubChem CID69193681
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Name(3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@H](NC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)C1
InChIInChI=1S/C14H23N3O4/c18-12-6-10-3-4-11(7-12)17(10)13(19)15-9-2-1-5-16(8-9)14(20)21/h9-12,18H,1-8H2,(H,15,19)(H,20,21)/t9-,10-,11+,12?/m0/s1
InChIKeyDIUZGRBWLCIPRA-WSMDXJOWSA-N
XLogP0.83
TPSA93.11 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid (CID 69193681) is (3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid is O=C(O)N1CCC[C@H](NC(=O)N2[C@@H]3CC[C@H]2CC(O)C3)C1.
What is the InChIKey of (3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid?
The InChIKey is DIUZGRBWLCIPRA-WSMDXJOWSA-N. The full InChI is InChI=1S/C14H23N3O4/c18-12-6-10-3-4-11(7-12)17(10)13(19)15-9-2-1-5-16(8-9)14(20)21/h9-12,18H,1-8H2,(H,15,19)(H,20,21)/t9-,10-,11+,12?/m0/s1.
What are the key properties of (3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid?
(3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid has a molecular weight of 297.36 g/mol, XLogP of 0.83, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1S,5R)-3-hydroxy-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 69193681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).