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

C19H24N2O5S — CID 122085991

IUPAC(3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H24N2O5S/c1-2-26-16(22)14-13(11-5-6-11)9-27-15(14)20-18(25)21-8-12-4-3-7-19(12,10-21)17(23)24/h9,11-12H,2-8,10H2,1H3,(H,20,25)(H,23,24)/t12-,19+/m0/s1
InChIKeyYLBMZBCSGCJXPK-HXPMCKFVSA-N
MW392.48 g/mol
LogP3.52
Rot. Bonds5

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

(3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122085991) has the molecular formula C19H24N2O5S and a molecular weight of 392.48 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122085991
Molecular FormulaC19H24N2O5S
Molecular Weight392.48 g/mol
Exact Mass392.14
IUPAC Name(3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCOC(=O)c1c(C2CC2)csc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C19H24N2O5S/c1-2-26-16(22)14-13(11-5-6-11)9-27-15(14)20-18(25)21-8-12-4-3-7-19(12,10-21)17(23)24/h9,11-12H,2-8,10H2,1H3,(H,20,25)(H,23,24)/t12-,19+/m0/s1
InChIKeyYLBMZBCSGCJXPK-HXPMCKFVSA-N
XLogP3.52
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.48
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122087607
(3aS,6aR)-2-[(3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093388
ethyl 2-[(2-chloroacetyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 2432665
3-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)amino]-2-methyl-3-oxopropanoic acid
CID 114897050
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(4-propan-2-yl-1,3-thiazol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094902
ethyl 2-[(2-amino-2-methylbutanoyl)amino]-4-cyclopropylthiophene-3-carboxylate
CID 79792134
ethyl 2-(2-bromopropanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 114014241
ethyl 2-(5-bromopentanoylamino)-4-cyclopropylthiophene-3-carboxylate
CID 103601671
ethyl 4-cyclopropyl-2-[(4-methylbenzoyl)amino]thiophene-3-carboxylate
CID 51535452
ethyl 2-[[(2R)-2-amino-3-methylbutanoyl]amino]-4-cyclopropylthiophene-3-carboxylate
CID 79011924
ethyl 4-cyclopropyl-2-[[2-(prop-2-enylamino)acetyl]amino]thiophene-3-carboxylate
CID 78908249

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122085991) is (3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCOC(=O)c1c(C2CC2)csc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is YLBMZBCSGCJXPK-HXPMCKFVSA-N. The full InChI is InChI=1S/C19H24N2O5S/c1-2-26-16(22)14-13(11-5-6-11)9-27-15(14)20-18(25)21-8-12-4-3-7-19(12,10-21)17(23)24/h9,11-12H,2-8,10H2,1H3,(H,20,25)(H,23,24)/t12-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 392.48 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-cyclopropyl-3-ethoxycarbonylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122085991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).