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

C16H20BrNO3S — CID 120683478

IUPAC(3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCCc1ccc(Br)s1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H20BrNO3S/c17-13-7-6-12(22-13)4-1-5-14(19)18-9-11-3-2-8-16(11,10-18)15(20)21/h6-7,11H,1-5,8-10H2,(H,20,21)/t11-,16+/m0/s1
InChIKeyYSZXKQQNPNPUOV-MEDUHNTESA-N
MW386.31 g/mol
LogP3.55
Rot. Bonds5

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

(3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683478) has the molecular formula C16H20BrNO3S and a molecular weight of 386.31 g/mol. Its IUPAC name is (3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683478
Molecular FormulaC16H20BrNO3S
Molecular Weight386.31 g/mol
Exact Mass385.03
IUPAC Name(3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(CCCc1ccc(Br)s1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C16H20BrNO3S/c17-13-7-6-12(22-13)4-1-5-14(19)18-9-11-3-2-8-16(11,10-18)15(20)21/h6-7,11H,1-5,8-10H2,(H,20,21)/t11-,16+/m0/s1
InChIKeyYSZXKQQNPNPUOV-MEDUHNTESA-N
XLogP3.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.31
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-[4-(2,5-dimethylthiophen-3-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682935
(3aS,6aR)-2-[4-(2-methyl-1,3-thiazol-4-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682933
(3aS,6aR)-2-(3-phenylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683765
(3aS,6aR)-2-(4-morpholin-4-yl-4-oxobutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683469
3-[(3R)-1-[4-(5-bromothiophen-2-yl)butanoyl]piperidin-3-yl]propanoic acid
CID 124701500
(3aS,6aR)-2-(4-oxo-4-thiophen-2-ylbutanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682311
4-(5-bromothiophen-2-yl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)butan-1-one
CID 103727075
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(5-bromothiophen-2-yl)butan-1-one
CID 119486898
(3aS,6aR)-2-(3-cyclopentylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682941
(3aS,6aR)-2-[3-(3-methylphenyl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682246
(3aS,6aR)-2-(3-methylsulfanylpropanoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682270
(3aS,6aR)-2-[5-(3-methylphenoxy)pentanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682459

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683478) is (3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(CCCc1ccc(Br)s1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is YSZXKQQNPNPUOV-MEDUHNTESA-N. The full InChI is InChI=1S/C16H20BrNO3S/c17-13-7-6-12(22-13)4-1-5-14(19)18-9-11-3-2-8-16(11,10-18)15(20)21/h6-7,11H,1-5,8-10H2,(H,20,21)/t11-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 386.31 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[4-(5-bromothiophen-2-yl)butanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).