[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

C19H27ClN2O — CID 174328620

IUPAC[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)N1C[C@@H](C(=O)N2CCCC2)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H27ClN2O/c1-19(2,3)22-12-16(14-6-8-15(20)9-7-14)17(13-22)18(23)21-10-4-5-11-21/h6-9,16-17H,4-5,10-13H2,1-3H3/t16-,17+/m0/s1
InChIKeyQELYKVYLZFCNKO-DLBZAZTESA-N
MW334.89 g/mol
LogP3.78
Rot. Bonds2

About [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone

[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 174328620) has the molecular formula C19H27ClN2O and a molecular weight of 334.89 g/mol. Its IUPAC name is [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID174328620
Molecular FormulaC19H27ClN2O
Molecular Weight334.89 g/mol
Exact Mass334.18
IUPAC Name[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
SMILESCC(C)(C)N1C[C@@H](C(=O)N2CCCC2)[C@H](c2ccc(Cl)cc2)C1
InChIInChI=1S/C19H27ClN2O/c1-19(2,3)22-12-16(14-6-8-15(20)9-7-14)17(13-22)18(23)21-10-4-5-11-21/h6-9,16-17H,4-5,10-13H2,1-3H3/t16-,17+/m0/s1
InChIKeyQELYKVYLZFCNKO-DLBZAZTESA-N
XLogP3.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.89
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone 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

1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 67357441
[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-[(3S,5R)-4-(4-fluorophenyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 171770727
1-[(8S)-4-[(3S,4S)-1-tert-butyl-4-(5-chloro-2-pyridinyl)pyrrolidine-3-carbonyl]-8-(4-chlorophenyl)-1,4-diazocan-1-yl]-2-methylpropan-1-one
CID 44816593
[(3S)-1-tert-butyl-4-methylpyrrolidin-3-yl]-pyrrolidin-1-ylmethanone
CID 177166859
[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidin-3-yl]-[(5S)-5-(4-chlorophenyl)-4-(2H-imidazole-2-carbonyl)-1,4-diazocan-1-yl]methanone
CID 143937814
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 46235867
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]-2,2-dimethyl-N-(4-methylcyclohexyl)propanamide;hydrochloride
CID 169431841
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(morpholine-4-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)acetamide
CID 91387164
[1-(2-chlorobenzoyl)-4-phenylpyrrolidin-3-yl]-piperidin-1-ylmethanone
CID 42825796
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-methylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-dimethylcyclohexyl)oxolane-2-carboxamide
CID 140550951
(2S)-1-(azetidin-1-yl)-2-[2-[1-[(4R)-1-tert-butyl-4-(2,4-difluorophenyl)pyrrolidine-3-carbonyl]piperidin-4-yl]-5-chlorophenyl]propan-1-one
CID 10188200
N-[(3S,5S)-1-[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidine-3-carbonyl]-5-(4-ethylpiperazine-1-carbonyl)pyrrolidin-3-yl]-N-(4,4-difluorocyclohexyl)acetamide
CID 46236206

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone (CID 174328620) is [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is CC(C)(C)N1C[C@@H](C(=O)N2CCCC2)[C@H](c2ccc(Cl)cc2)C1.
What is the InChIKey of [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is QELYKVYLZFCNKO-DLBZAZTESA-N. The full InChI is InChI=1S/C19H27ClN2O/c1-19(2,3)22-12-16(14-6-8-15(20)9-7-14)17(13-22)18(23)21-10-4-5-11-21/h6-9,16-17H,4-5,10-13H2,1-3H3/t16-,17+/m0/s1.
What are the key properties of [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone?
[(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 334.89 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-tert-butyl-4-(4-chlorophenyl)pyrrolidin-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 174328620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).