(3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

C17H22N2O5 — CID 146107150

IUPAC(3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1ccc(NC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)cc1OC
InChIInChI=1S/C17H22N2O5/c1-3-11-4-5-13(6-14(11)23-2)18-16(22)19-7-12-8-24-10-17(12,9-19)15(20)21/h4-6,12H,3,7-10H2,1-2H3,(H,18,22)(H,20,21)/t12-,17-/m1/s1
InChIKeyAEOFIIJKKIHWII-SJKOYZFVSA-N
MW334.37 g/mol
LogP1.82
Rot. Bonds4

About (3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid

(3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 146107150) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is (3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID146107150
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name(3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCCc1ccc(NC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)cc1OC
InChIInChI=1S/C17H22N2O5/c1-3-11-4-5-13(6-14(11)23-2)18-16(22)19-7-12-8-24-10-17(12,9-19)15(20)21/h4-6,12H,3,7-10H2,1-2H3,(H,18,22)(H,20,21)/t12-,17-/m1/s1
InChIKeyAEOFIIJKKIHWII-SJKOYZFVSA-N
XLogP1.82
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aR,6aR)-5-[[2-(dimethylcarbamoyl)-4-pyridinyl]carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139020360
(3aR,6aR)-5-[[2-(cyclopropylmethyl)pyrimidin-5-yl]carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 167985224
(3aR,7aR)-2-[(2-ethylphenyl)carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154811980
(3aR,6aR)-5-[(4-chloro-1-ethylpyrazol-3-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138006188
(3aR,6aR)-5-[(1-butyl-5-methylpyrazol-4-yl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 139020361
(3aR,6aR)-5-[(4-cyano-2-fluorophenyl)methylcarbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 167954825
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,7aS)-2-[2-(2-methoxy-5-methylphenyl)acetyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 120626701
(3aR,6aR)-5-[(2-ethylnaphthalen-1-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid
CID 138028733
methyl (3aS,6aS)-5-(4-chloro-2-methoxybenzoyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylate
CID 162638715
(3aR,7aR)-2-[[3-(trifluoromethyl)phenyl]carbamoyl]-1,3,4,6,7,7a-hexahydropyrano[3,4-c]pyrrole-3a-carboxylic acid
CID 154812106
(3aS,6aR)-2-[(2-methoxy-5-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073804

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid (CID 146107150) is (3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is CCc1ccc(NC(=O)N2C[C@@H]3COC[C@]3(C(=O)O)C2)cc1OC.
What is the InChIKey of (3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is AEOFIIJKKIHWII-SJKOYZFVSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-3-11-4-5-13(6-14(11)23-2)18-16(22)19-7-12-8-24-10-17(12,9-19)15(20)21/h4-6,12H,3,7-10H2,1-2H3,(H,18,22)(H,20,21)/t12-,17-/m1/s1.
What are the key properties of (3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid?
(3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 334.37 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-[(4-ethyl-3-methoxyphenyl)carbamoyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 146107150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).