(3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

C18H21N3O7 — CID 120628413

IUPAC(3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H21N3O7/c1-11(19-15(22)12-3-2-4-14(7-12)21(26)27)16(23)20-8-13-9-28-6-5-18(13,10-20)17(24)25/h2-4,7,11,13H,5-6,8-10H2,1H3,(H,19,22)(H,24,25)/t11?,13-,18+/m0/s1
InChIKeyAKBQSOOCMHOGFW-TYLHFBCGSA-N
MW391.38 g/mol
LogP0.66
Rot. Bonds5

About (3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid

(3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (PubChem CID 120628413) has the molecular formula C18H21N3O7 and a molecular weight of 391.38 g/mol. Its IUPAC name is (3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.

Molecular Properties

Compound Name(3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
PubChem CID120628413
Molecular FormulaC18H21N3O7
Molecular Weight391.38 g/mol
Exact Mass391.14
IUPAC Name(3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
SMILESCC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H21N3O7/c1-11(19-15(22)12-3-2-4-14(7-12)21(26)27)16(23)20-8-13-9-28-6-5-18(13,10-20)17(24)25/h2-4,7,11,13H,5-6,8-10H2,1H3,(H,19,22)(H,24,25)/t11?,13-,18+/m0/s1
InChIKeyAKBQSOOCMHOGFW-TYLHFBCGSA-N
XLogP0.66
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid with MolForge

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Related Compounds

N-[1-(2,6-dimethylmorpholin-4-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 51147697
(3aS,7aS)-2-(3-methyl-2-phenylbutanoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627824
N-[1-(3-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide
CID 119377800
N-[1-(4-aminopiperidin-1-yl)-1-oxopropan-2-yl]-3-nitrobenzamide;hydrochloride
CID 119373398
N-[(2S)-1-[(4R)-4-methylazepan-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 94825191
[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl] (2S)-2-[(3-nitrobenzoyl)amino]propanoate
CID 42160992
(3aS,7aS)-2-(3-chlorobenzoyl)-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120627301
3-nitro-N-[(2S)-1-oxo-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 9226398
(3aS,7aS)-2-[2-(5-nitro-2-oxo-1-pyridinyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120629154
(3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682749
N-[(2S)-1-[4-(3-acetylphenyl)sulfonylpiperazin-1-yl]-1-oxopropan-2-yl]-3-nitrobenzamide
CID 34426748
3-nitro-N-[1-oxo-1-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propan-2-yl]benzamide
CID 55376068

Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The IUPAC name of (3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid (CID 120628413) is (3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid.
What is the SMILES notation for (3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The canonical SMILES for (3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is CC(NC(=O)c1cccc([N+](=O)[O-])c1)C(=O)N1C[C@H]2COCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
The InChIKey is AKBQSOOCMHOGFW-TYLHFBCGSA-N. The full InChI is InChI=1S/C18H21N3O7/c1-11(19-15(22)12-3-2-4-14(7-12)21(26)27)16(23)20-8-13-9-28-6-5-18(13,10-20)17(24)25/h2-4,7,11,13H,5-6,8-10H2,1H3,(H,19,22)(H,24,25)/t11?,13-,18+/m0/s1.
What are the key properties of (3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid?
(3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid has a molecular weight of 391.38 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid is sourced from PubChem (CID 120628413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).