(3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid

C13H21N3O3 — CID 506109

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCCC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C13H21N3O3/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-4-2-3-5-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
InChIKeyJXUYSAJBWAYKTE-QJPTWQEYSA-N
MW267.33 g/mol
LogP-0.30
Rot. Bonds3

About (3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid (PubChem CID 506109) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid
PubChem CID506109
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCCC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C13H21N3O3/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-4-2-3-5-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1
InChIKeyJXUYSAJBWAYKTE-QJPTWQEYSA-N
XLogP-0.30
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.30
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-pyrrolidin-1-ylcyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid (CID 506109) is (3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid is CC(=O)N[C@H]1[C@H](N2CCCC2)C=C(C(=O)O)C[C@@H]1N.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid?
The InChIKey is JXUYSAJBWAYKTE-QJPTWQEYSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-8(17)15-12-10(14)6-9(13(18)19)7-11(12)16-4-2-3-5-16/h7,10-12H,2-6,14H2,1H3,(H,15,17)(H,18,19)/t10-,11+,12+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-pyrrolidin-1-ylcyclohexene-1-carboxylic acid has a molecular weight of 267.33 g/mol, XLogP of -0.30, 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-pyrrolidin-1-ylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 506109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).