tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

C20H29NO3 — CID 15811672

IUPACtert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCc1ccc([C@H](O)[C@H]2C[C@H]3CCC[C@H]3N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO3/c1-13-8-10-14(11-9-13)18(22)17-12-15-6-5-7-16(15)21(17)19(23)24-20(2,3)4/h8-11,15-18,22H,5-7,12H2,1-4H3/t15-,16-,17-,18+/m1/s1
InChIKeyJHRXLIDAGVLWKX-TVFCKZIOSA-N
MW331.46 g/mol
LogP4.21
Rot. Bonds2

About tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate

tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (PubChem CID 15811672) has the molecular formula C20H29NO3 and a molecular weight of 331.46 g/mol. Its IUPAC name is tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
PubChem CID15811672
Molecular FormulaC20H29NO3
Molecular Weight331.46 g/mol
Exact Mass331.21
IUPAC Nametert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
SMILESCc1ccc([C@H](O)[C@H]2C[C@H]3CCC[C@H]3N2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C20H29NO3/c1-13-8-10-14(11-9-13)18(22)17-12-15-6-5-7-16(15)21(17)19(23)24-20(2,3)4/h8-11,15-18,22H,5-7,12H2,1-4H3/t15-,16-,17-,18+/m1/s1
InChIKeyJHRXLIDAGVLWKX-TVFCKZIOSA-N
XLogP4.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate (CID 15811672) is tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is Cc1ccc([C@H](O)[C@H]2C[C@H]3CCC[C@H]3N2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
The InChIKey is JHRXLIDAGVLWKX-TVFCKZIOSA-N. The full InChI is InChI=1S/C20H29NO3/c1-13-8-10-14(11-9-13)18(22)17-12-15-6-5-7-16(15)21(17)19(23)24-20(2,3)4/h8-11,15-18,22H,5-7,12H2,1-4H3/t15-,16-,17-,18+/m1/s1.
What are the key properties of tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate?
tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate has a molecular weight of 331.46 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3aR,6aR)-2-[(S)-hydroxy-(4-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate is sourced from PubChem (CID 15811672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).