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

C14H23N3O3 — CID 506110

IUPAC(3R,4R,5S)-4-acetamido-5-amino-3-piperidin-1-ylcyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C14H23N3O3/c1-9(18)16-13-11(15)7-10(14(19)20)8-12(13)17-5-3-2-4-6-17/h8,11-13H,2-7,15H2,1H3,(H,16,18)(H,19,20)/t11-,12+,13+/m0/s1
InChIKeyFVJJBGPSFGVUKN-YNEHKIRRSA-N
MW281.36 g/mol
LogP0.09
Rot. Bonds3

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

(3R,4R,5S)-4-acetamido-5-amino-3-piperidin-1-ylcyclohexene-1-carboxylic acid (PubChem CID 506110) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-piperidin-1-ylcyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R,5S)-4-acetamido-5-amino-3-piperidin-1-ylcyclohexene-1-carboxylic acid
PubChem CID506110
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(3R,4R,5S)-4-acetamido-5-amino-3-piperidin-1-ylcyclohexene-1-carboxylic acid
SMILESCC(=O)N[C@H]1[C@H](N2CCCCC2)C=C(C(=O)O)C[C@@H]1N
InChIInChI=1S/C14H23N3O3/c1-9(18)16-13-11(15)7-10(14(19)20)8-12(13)17-5-3-2-4-6-17/h8,11-13H,2-7,15H2,1H3,(H,16,18)(H,19,20)/t11-,12+,13+/m0/s1
InChIKeyFVJJBGPSFGVUKN-YNEHKIRRSA-N
XLogP0.09
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 50.09
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-piperidin-1-ylcyclohexene-1-carboxylic acid?
The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-piperidin-1-ylcyclohexene-1-carboxylic acid (CID 506110) is (3R,4R,5S)-4-acetamido-5-amino-3-piperidin-1-ylcyclohexene-1-carboxylic acid.
What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-piperidin-1-ylcyclohexene-1-carboxylic acid?
The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-piperidin-1-ylcyclohexene-1-carboxylic acid is CC(=O)N[C@H]1[C@H](N2CCCCC2)C=C(C(=O)O)C[C@@H]1N.
What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-piperidin-1-ylcyclohexene-1-carboxylic acid?
The InChIKey is FVJJBGPSFGVUKN-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-9(18)16-13-11(15)7-10(14(19)20)8-12(13)17-5-3-2-4-6-17/h8,11-13H,2-7,15H2,1H3,(H,16,18)(H,19,20)/t11-,12+,13+/m0/s1.
What are the key properties of (3R,4R,5S)-4-acetamido-5-amino-3-piperidin-1-ylcyclohexene-1-carboxylic acid?
(3R,4R,5S)-4-acetamido-5-amino-3-piperidin-1-ylcyclohexene-1-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 0.09, 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-piperidin-1-ylcyclohexene-1-carboxylic acid is sourced from PubChem (CID 506110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).