(3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H20N2O5 — CID 120682749

IUPAC(3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(NC(=O)c1ccoc1)C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H20N2O5/c1-10(17-13(19)11-4-6-23-8-11)14(20)18-7-12-3-2-5-16(12,9-18)15(21)22/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H,17,19)(H,21,22)/t10?,12-,16+/m0/s1
InChIKeyIWGZHPSWVFHGCW-QXAQSSTFSA-N
MW320.34 g/mol
LogP1.11
Rot. Bonds4

About (3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682749) has the molecular formula C16H20N2O5 and a molecular weight of 320.34 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682749
Molecular FormulaC16H20N2O5
Molecular Weight320.34 g/mol
Exact Mass320.14
IUPAC Name(3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(NC(=O)c1ccoc1)C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H20N2O5/c1-10(17-13(19)11-4-6-23-8-11)14(20)18-7-12-3-2-5-16(12,9-18)15(21)22/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H,17,19)(H,21,22)/t10?,12-,16+/m0/s1
InChIKeyIWGZHPSWVFHGCW-QXAQSSTFSA-N
XLogP1.11
TPSA99.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.34
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-(2-acetamidopropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684042
(3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078445
(3aS,6aS)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 178192696
2-[1-[(2S)-2-(furan-3-carbonylamino)propanoyl]piperidin-4-yl]acetic acid
CID 129467141
N-[1-oxo-1-[3-(trifluoromethyl)piperidin-1-yl]propan-2-yl]furan-3-carboxamide
CID 71940364
(3aS,6aR)-2-[2-(3-methylbutanoylamino)-2-phenylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682711
(3aS,6aR)-2-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122077443
N-[1-[2-(aminomethyl)pyrrolidin-1-yl]-1-oxopropan-2-yl]furan-3-carboxamide
CID 119631111
(3aS,6aR)-2-[(2S)-2-(dimethylamino)-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682336
(3aS,6aR)-2-[2-[(2-methoxybenzoyl)amino]-3-methylbutanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682304
(3aS,7aS)-2-[2-[(3-nitrobenzoyl)amino]propanoyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120628413
N-[(2S)-1-[[(1R,2R)-2-(hydroxymethyl)-2-methylcyclopentyl]amino]-1-oxopropan-2-yl]furan-3-carboxamide
CID 97000557

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682749) is (3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(NC(=O)c1ccoc1)C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is IWGZHPSWVFHGCW-QXAQSSTFSA-N. The full InChI is InChI=1S/C16H20N2O5/c1-10(17-13(19)11-4-6-23-8-11)14(20)18-7-12-3-2-5-16(12,9-18)15(21)22/h4,6,8,10,12H,2-3,5,7,9H2,1H3,(H,17,19)(H,21,22)/t10?,12-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 320.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(furan-3-carbonylamino)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).