2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C16H24N2O2S — CID 102895474

IUPAC2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)c1csc(CN2CC3CCCC3C2C(=O)O)n1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)12-9-21-13(17-12)8-18-7-10-5-4-6-11(10)14(18)15(19)20/h9-11,14H,4-8H2,1-3H3,(H,19,20)
InChIKeyFTYBIRXDPBJLPM-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.13
Rot. Bonds3

About 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102895474) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102895474
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESCC(C)(C)c1csc(CN2CC3CCCC3C2C(=O)O)n1
InChIInChI=1S/C16H24N2O2S/c1-16(2,3)12-9-21-13(17-12)8-18-7-10-5-4-6-11(10)14(18)15(19)20/h9-11,14H,4-8H2,1-3H3,(H,19,20)
InChIKeyFTYBIRXDPBJLPM-UHFFFAOYSA-N
XLogP3.13
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895371
2-[(5-tert-butyl-1,3,4-oxadiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895283
2-[(2-ethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102896005
2-[(2,4-dimethylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895977
2-(2-hydroxy-2-phenylpropyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895250
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121109
(3S,4S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954615
1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104598708
2-[(5-nitrothiophen-3-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895839
2-[(2-methylpropan-2-yl)oxymethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 123523507
[2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]cyclopentyl]methanamine
CID 81010240
1-[1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]piperidin-2-yl]propan-2-ol
CID 114338047

Frequently Asked Questions

What is the IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102895474) is 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is CC(C)(C)c1csc(CN2CC3CCCC3C2C(=O)O)n1.
What is the InChIKey of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is FTYBIRXDPBJLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-16(2,3)12-9-21-13(17-12)8-18-7-10-5-4-6-11(10)14(18)15(19)20/h9-11,14H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 308.45 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102895474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).