(3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C16H21NO3S — CID 120683857

IUPAC(3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)(C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1cccs1
InChIInChI=1S/C16H21NO3S/c1-15(2,12-6-4-8-21-12)13(18)17-9-11-5-3-7-16(11,10-17)14(19)20/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,19,20)/t11-,16+/m0/s1
InChIKeySZAUBFCTUXUWOQ-MEDUHNTESA-N
MW307.41 g/mol
LogP2.74
Rot. Bonds3

About (3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683857) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683857
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Name(3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC(C)(C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1cccs1
InChIInChI=1S/C16H21NO3S/c1-15(2,12-6-4-8-21-12)13(18)17-9-11-5-3-7-16(11,10-17)14(19)20/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,19,20)/t11-,16+/m0/s1
InChIKeySZAUBFCTUXUWOQ-MEDUHNTESA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682311
(3S)-1-(2-methyl-2-thiophen-2-ylpropanoyl)pyrrolidine-3-carboxylic acid
CID 124682168
2-methyl-1-[3-(methylamino)piperidin-1-yl]-2-thiophen-2-ylpropan-1-one
CID 119492236
(3aS,6aR)-2-[2-(methanesulfonamido)-2-methylpropanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682979
(3aS,6aR)-2-(2,2,3,3-tetrafluoropropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682356
(3aS,6aR)-2-(1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680201
(3aS,6aR)-2-(3-iodobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684033
(3aS,6aR)-2-(5-tert-butylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122111349
4-(2-methyl-2-thiophen-2-ylpropanoyl)morpholine-2-carboxylic acid
CID 119239024
(3aS,6aR)-2-(6-methylpyridine-2-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683724
(3aS,6aR)-2-(1-phenylpyrazole-4-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683679
(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683857) is (3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC(C)(C(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1cccs1.
What is the InChIKey of (3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is SZAUBFCTUXUWOQ-MEDUHNTESA-N. The full InChI is InChI=1S/C16H21NO3S/c1-15(2,12-6-4-8-21-12)13(18)17-9-11-5-3-7-16(11,10-17)14(19)20/h4,6,8,11H,3,5,7,9-10H2,1-2H3,(H,19,20)/t11-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 307.41 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-methyl-2-thiophen-2-ylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).