(3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid

C16H25N3O3 — CID 506120

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2C3CCCC2CC3)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C16H25N3O3/c1-9(20)18-15-13(17)7-10(16(21)22)8-14(15)19-11-3-2-4-12(19)6-5-11/h8,11-15H,2-7,17H2,1H3,(H,18,20)(H,21,22)/t11?,12?,13-,14+,15+/m0/s1
InChIKeyCBIVFZXLBGGJIX-MMCPYJTDSA-N
MW307.39 g/mol
LogP0.62
Rot. Bonds3

About (3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid (PubChem CID 506120) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid
PubChem CID506120
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2C3CCCC2CC3)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C16H25N3O3/c1-9(20)18-15-13(17)7-10(16(21)22)8-14(15)19-11-3-2-4-12(19)6-5-11/h8,11-15H,2-7,17H2,1H3,(H,18,20)(H,21,22)/t11?,12?,13-,14+,15+/m0/s1
InChIKeyCBIVFZXLBGGJIX-MMCPYJTDSA-N
XLogP0.62
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid (CID 506120) is (3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid is CC(=O)N[C@H]1[C@H](N2C3CCCC2CC3)C=C(C(=O)O)C[C@@H]1N.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid?
The InChIKey is CBIVFZXLBGGJIX-MMCPYJTDSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-9(20)18-15-13(17)7-10(16(21)22)8-14(15)19-11-3-2-4-12(19)6-5-11/h8,11-15H,2-7,17H2,1H3,(H,18,20)(H,21,22)/t11?,12?,13-,14+,15+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5S)-4-acetamido-5-amino-3-(8-azabicyclo[3.2.1]octan-8-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 506120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).