(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C18H24N2O4 — CID 122000272

IUPAC(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCC(NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C18H24N2O4/c1-24-11-15(13-6-3-2-4-7-13)19-17(23)20-10-14-8-5-9-18(14,12-20)16(21)22/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,19,23)(H,21,22)/t14-,15?,18+/m0/s1
InChIKeyBFAMWMVULQJVRQ-YWQITRNNSA-N
MW332.40 g/mol
LogP2.27
Rot. Bonds5

About (3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122000272) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122000272
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCC(NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1ccccc1
InChIInChI=1S/C18H24N2O4/c1-24-11-15(13-6-3-2-4-7-13)19-17(23)20-10-14-8-5-9-18(14,12-20)16(21)22/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,19,23)(H,21,22)/t14-,15?,18+/m0/s1
InChIKeyBFAMWMVULQJVRQ-YWQITRNNSA-N
XLogP2.27
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide
CID 138022708
(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014618
(3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013498
(3aS,6aR)-2-(1-methoxybutan-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122003092
(3aS,6aR)-2-[[1-(2-fluorophenyl)-1-methoxypropan-2-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122009114
(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-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013276
(3aS,6aR)-2-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002857
(3aS,6aR)-2-[[1-[benzyl(methyl)amino]-3-methylbutan-2-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122010355
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-[1-(4-pyridin-4-ylphenyl)ethylcarbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122004711
(3aS,6aR)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122011419

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122000272) is (3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COCC(NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1ccccc1.
What is the InChIKey of (3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is BFAMWMVULQJVRQ-YWQITRNNSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-24-11-15(13-6-3-2-4-7-13)19-17(23)20-10-14-8-5-9-18(14,12-20)16(21)22/h2-4,6-7,14-15H,5,8-12H2,1H3,(H,19,23)(H,21,22)/t14-,15?,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 2.27, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122000272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).