tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate

C25H36ClN3O3 — CID 152603241

IUPACtert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CN(C(=O)C2CCN(C3CC3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H36ClN3O3/c1-25(2,3)32-24(31)27(4)22-16-29(15-21(22)17-5-7-19(26)8-6-17)23(30)18-11-13-28(14-12-18)20-9-10-20/h5-8,18,20-22H,9-16H2,1-4H3/t21-,22+/m0/s1
InChIKeyYXZASMPIWKNFEM-FCHUYYIVSA-N
MW462.03 g/mol
LogP4.38
Rot. Bonds4

About tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate

tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate (PubChem CID 152603241) has the molecular formula C25H36ClN3O3 and a molecular weight of 462.03 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
PubChem CID152603241
Molecular FormulaC25H36ClN3O3
Molecular Weight462.03 g/mol
Exact Mass461.24
IUPAC Nametert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)[C@@H]1CN(C(=O)C2CCN(C3CC3)CC2)C[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C25H36ClN3O3/c1-25(2,3)32-24(31)27(4)22-16-29(15-21(22)17-5-7-19(26)8-6-17)23(30)18-11-13-28(14-12-18)20-9-10-20/h5-8,18,20-22H,9-16H2,1-4H3/t21-,22+/m0/s1
InChIKeyYXZASMPIWKNFEM-FCHUYYIVSA-N
XLogP4.38
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.03
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate with MolForge

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Related Compounds

4-chloro-N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 44545660
4-chloro-N-[4-(4-chlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methyl-3-(trifluoromethyl)benzamide
CID 67025679
1-cyclopropylethyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58302983
cyclobutyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753259
cyclohexyl N-[4-(4-chlorophenyl)-1-[1-(1-methylcyclopropanecarbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753343
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(4-hydroxycyclohexanecarbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 53244605
(4-fluorophenyl) N-[(3R,4S)-4-(3,4-dichlorophenyl)-1-[1-(oxan-4-yl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303007
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 77252308
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-pyrimidin-2-ylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate
CID 67234056
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-(3-methyloxetane-3-carbonyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58302999
(4-fluorophenyl) N-[(3S,4R)-4-(4-chlorophenyl)-1-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 58303102
(4-fluorophenyl) N-[4-(4-chlorophenyl)-1-[1-(5-methyl-2-pyridinyl)piperidine-4-carbonyl]pyrrolidin-3-yl]-N-methylcarbamate
CID 76753358

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate (CID 152603241) is tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)[C@@H]1CN(C(=O)C2CCN(C3CC3)CC2)C[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
The InChIKey is YXZASMPIWKNFEM-FCHUYYIVSA-N. The full InChI is InChI=1S/C25H36ClN3O3/c1-25(2,3)32-24(31)27(4)22-16-29(15-21(22)17-5-7-19(26)8-6-17)23(30)18-11-13-28(14-12-18)20-9-10-20/h5-8,18,20-22H,9-16H2,1-4H3/t21-,22+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate?
tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate has a molecular weight of 462.03 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-(4-chlorophenyl)-1-(1-cyclopropylpiperidine-4-carbonyl)pyrrolidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 152603241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).