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

C18H20N2O7 — CID 122091486

IUPAC(3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOC(=O)c1cc2c(cc1NC(=O)N1C[C@@H]3CCC[C@@]3(C(=O)O)C1)OCO2
InChIInChI=1S/C18H20N2O7/c1-25-15(21)11-5-13-14(27-9-26-13)6-12(11)19-17(24)20-7-10-3-2-4-18(10,8-20)16(22)23/h5-6,10H,2-4,7-9H2,1H3,(H,19,24)(H,22,23)/t10-,18+/m0/s1
InChIKeyDUNXVFZHVTUQRO-XTZNXHDOSA-N
MW376.37 g/mol
LogP1.92
Rot. Bonds3

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

(3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122091486) has the molecular formula C18H20N2O7 and a molecular weight of 376.37 g/mol. Its IUPAC name is (3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122091486
Molecular FormulaC18H20N2O7
Molecular Weight376.37 g/mol
Exact Mass376.13
IUPAC Name(3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOC(=O)c1cc2c(cc1NC(=O)N1C[C@@H]3CCC[C@@]3(C(=O)O)C1)OCO2
InChIInChI=1S/C18H20N2O7/c1-25-15(21)11-5-13-14(27-9-26-13)6-12(11)19-17(24)20-7-10-3-2-4-18(10,8-20)16(22)23/h5-6,10H,2-4,7-9H2,1H3,(H,19,24)(H,22,23)/t10-,18+/m0/s1
InChIKeyDUNXVFZHVTUQRO-XTZNXHDOSA-N
XLogP1.92
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122087809
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086530
(3aS,6aR)-2-[(2-bromo-5-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078574
1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]piperidine-4-carboxylic acid
CID 122091475
(3aS,6aR)-2-[(2-methoxy-5-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073804
(3aS,6aR)-2-[(4-carbamoyl-2-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095144
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093388
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
1-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122102960
(3aS,6aR)-2-[(2-bromo-4-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073890
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122091486) is (3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COC(=O)c1cc2c(cc1NC(=O)N1C[C@@H]3CCC[C@@]3(C(=O)O)C1)OCO2.
What is the InChIKey of (3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is DUNXVFZHVTUQRO-XTZNXHDOSA-N. The full InChI is InChI=1S/C18H20N2O7/c1-25-15(21)11-5-13-14(27-9-26-13)6-12(11)19-17(24)20-7-10-3-2-4-18(10,8-20)16(22)23/h5-6,10H,2-4,7-9H2,1H3,(H,19,24)(H,22,23)/t10-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 376.37 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122091486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).