tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

C18H25ClN2O2 — CID 126417188

IUPACtert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](Nc3cccc(Cl)c3)[C@H]2C1
InChIInChI=1S/C18H25ClN2O2/c1-18(2,3)23-17(22)21-10-12-7-8-16(15(12)11-21)20-14-6-4-5-13(19)9-14/h4-6,9,12,15-16,20H,7-8,10-11H2,1-3H3/t12-,15-,16+/m0/s1
InChIKeyREVIUPJJWOONRD-VBNZEHGJSA-N
MW336.86 g/mol
LogP4.40
Rot. Bonds2

About tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate

tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (PubChem CID 126417188) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
PubChem CID126417188
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC Nametert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](Nc3cccc(Cl)c3)[C@H]2C1
InChIInChI=1S/C18H25ClN2O2/c1-18(2,3)23-17(22)21-10-12-7-8-16(15(12)11-21)20-14-6-4-5-13(19)9-14/h4-6,9,12,15-16,20H,7-8,10-11H2,1-3H3/t12-,15-,16+/m0/s1
InChIKeyREVIUPJJWOONRD-VBNZEHGJSA-N
XLogP4.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 4-[(2,4-dichlorobenzoyl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 59536947
tert-butyl 4-[2-(2,4-dichlorophenyl)-2-oxoethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 158684764
tert-butyl (3aR,6aS)-5-[2-(3-chlorophenyl)ethylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270811
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3aR,4R,5S)-5-hydroxy-4-phenyl-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 149000608
tert-butyl 3-[(3-chlorophenyl)-iodomethyl]azetidine-1-carboxylate
CID 154662324
tert-butyl (3S,4S)-3-hydroxy-4-[3-(trifluoromethoxy)anilino]pyrrolidine-1-carboxylate
CID 90406004
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
CID 178158418
tert-butyl 3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]azetidine-1-carboxylate
CID 107241815
tert-butyl (2R)-2-[(3-chlorophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 9138621
tert-butyl 6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238354
tert-butyl 4-[[(6-chloropyridazin-3-yl)amino]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 142582601

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The IUPAC name of tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate (CID 126417188) is tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The canonical SMILES for tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CC[C@@H](Nc3cccc(Cl)c3)[C@H]2C1.
What is the InChIKey of tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
The InChIKey is REVIUPJJWOONRD-VBNZEHGJSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-18(2,3)23-17(22)21-10-12-7-8-16(15(12)11-21)20-14-6-4-5-13(19)9-14/h4-6,9,12,15-16,20H,7-8,10-11H2,1-3H3/t12-,15-,16+/m0/s1.
What are the key properties of tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate?
tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate has a molecular weight of 336.86 g/mol, XLogP of 4.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,4R,6aR)-4-(3-chloroanilino)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate is sourced from PubChem (CID 126417188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).