(3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid

About (3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid

(3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid (PubChem CID 72720526) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid.

Molecular Properties

Compound Name	(3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid
PubChem CID	72720526
Molecular Formula	C16H25N3O4
Molecular Weight	323.39 g/mol
Exact Mass	323.18
IUPAC Name	(3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid
SMILES	COCC1=CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1
InChI	InChI=1S/C16H25N3O4/c1-10(20)18-15-13(17)6-12(16(21)22)7-14(15)19-5-3-4-11(8-19)9-23-2/h4,7,13-15H,3,5-6,8-9,17H2,1-2H3,(H,18,20)(H,21,22)/t13-,14+,15+/m0/s1
InChIKey	MRMGRAHPCBWXGZ-RRFJBIMHSA-N
XLogP	-0.12
TPSA	104.89 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	5
Heavy Atoms	23
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.39
LogP ≤ 5	-0.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid?

The IUPAC name of (3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid (CID 72720526) is (3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid.

What is the SMILES notation for (3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid?

The canonical SMILES for (3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid is COCC1=CCCN([C@@H]2C=C(C(=O)O)C[C@H](N)[C@H]2NC(C)=O)C1.

What is the InChIKey of (3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid?

The InChIKey is MRMGRAHPCBWXGZ-RRFJBIMHSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-10(20)18-15-13(17)6-12(16(21)22)7-14(15)19-5-3-4-11(8-19)9-23-2/h4,7,13-15H,3,5-6,8-9,17H2,1-2H3,(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-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid?

(3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of -0.12, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4R,5S)-4-acetamido-5-amino-3-[5-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]cyclohexene-1-carboxylic acid is sourced from PubChem (CID 72720526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).