(3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid

C16H27N3O3 — CID 506112

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCCCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C16H27N3O3/c1-11(20)18-15-13(17)9-12(16(21)22)10-14(15)19-7-5-3-2-4-6-8-19/h10,13-15H,2-9,17H2,1H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
InChIKeyHEXKMBDBYKKIII-RRFJBIMHSA-N
MW309.41 g/mol
LogP0.87
Rot. Bonds3

About (3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid (PubChem CID 506112) has the molecular formula C16H27N3O3 and a molecular weight of 309.41 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid
PubChem CID506112
Molecular FormulaC16H27N3O3
Molecular Weight309.41 g/mol
Exact Mass309.21
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCCCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C16H27N3O3/c1-11(20)18-15-13(17)9-12(16(21)22)10-14(15)19-7-5-3-2-4-6-8-19/h10,13-15H,2-9,17H2,1H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
InChIKeyHEXKMBDBYKKIII-RRFJBIMHSA-N
XLogP0.87
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 50.87
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-(azocan-1-yl)cyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid (CID 506112) is (3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid is CC(=O)N[C@H]1[C@H](N2CCCCCCC2)C=C(C(=O)O)C[C@@H]1N.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid?
The InChIKey is HEXKMBDBYKKIII-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H27N3O3/c1-11(20)18-15-13(17)9-12(16(21)22)10-14(15)19-7-5-3-2-4-6-8-19/h10,13-15H,2-9,17H2,1H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-(azocan-1-yl)cyclohexene-1-carboxylic acid has a molecular weight of 309.41 g/mol, XLogP of 0.87, 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-(azocan-1-yl)cyclohexene-1-carboxylic acid is sourced from PubChem (CID 506112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).