(3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide

C18H25N3O3 — CID 138022708

IUPAC(3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide
SMILESCOCC(NC(=O)N1C[C@@H]2CCC[C@]2(C(N)=O)C1)c1ccccc1
InChIInChI=1S/C18H25N3O3/c1-24-11-15(13-6-3-2-4-7-13)20-17(23)21-10-14-8-5-9-18(14,12-21)16(19)22/h2-4,6-7,14-15H,5,8-12H2,1H3,(H2,19,22)(H,20,23)/t14-,15?,18-/m0/s1
InChIKeyMOLMNKWHQOAHKQ-RARQCXRASA-N
MW331.42 g/mol
LogP1.67
Rot. Bonds5

About (3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide

(3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide (PubChem CID 138022708) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is (3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide.

Molecular Properties

Compound Name(3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide
PubChem CID138022708
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name(3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide
SMILESCOCC(NC(=O)N1C[C@@H]2CCC[C@]2(C(N)=O)C1)c1ccccc1
InChIInChI=1S/C18H25N3O3/c1-24-11-15(13-6-3-2-4-7-13)20-17(23)21-10-14-8-5-9-18(14,12-21)16(19)22/h2-4,6-7,14-15H,5,8-12H2,1H3,(H2,19,22)(H,20,23)/t14-,15?,18-/m0/s1
InChIKeyMOLMNKWHQOAHKQ-RARQCXRASA-N
XLogP1.67
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide with MolForge

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Related Compounds

(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000272
(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-[[(1S)-1-(2-methylsulfanylphenyl)ethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013276
(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-[[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
(2-methoxy-1-phenylethyl)carbamic acid
CID 69063915
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-[(4-carbamoyl-2-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095144

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide?
The IUPAC name of (3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide (CID 138022708) is (3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide.
What is the SMILES notation for (3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide?
The canonical SMILES for (3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide is COCC(NC(=O)N1C[C@@H]2CCC[C@]2(C(N)=O)C1)c1ccccc1.
What is the InChIKey of (3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide?
The InChIKey is MOLMNKWHQOAHKQ-RARQCXRASA-N. The full InChI is InChI=1S/C18H25N3O3/c1-24-11-15(13-6-3-2-4-7-13)20-17(23)21-10-14-8-5-9-18(14,12-21)16(19)22/h2-4,6-7,14-15H,5,8-12H2,1H3,(H2,19,22)(H,20,23)/t14-,15?,18-/m0/s1.
What are the key properties of (3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide?
(3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide has a molecular weight of 331.42 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide is sourced from PubChem (CID 138022708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).