tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

C32H44ClN3O4 — CID 71170931

IUPACtert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)OC(C)(C)C)CC2)c(OCCN2CCCC2)c1
InChIInChI=1S/C32H44ClN3O4/c1-23-7-12-27(29(21-23)39-20-19-35-15-5-6-16-35)25-13-17-36(18-14-25)30(37)28(34-31(38)40-32(2,3)4)22-24-8-10-26(33)11-9-24/h7-12,21,25,28H,5-6,13-20,22H2,1-4H3,(H,34,38)/t28-/m1/s1
InChIKeyKJTKLSAFWWOKEC-MUUNZHRXSA-N
MW570.17 g/mol
LogP5.97
Rot. Bonds9

About tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate

tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (PubChem CID 71170931) has the molecular formula C32H44ClN3O4 and a molecular weight of 570.17 g/mol. Its IUPAC name is tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
PubChem CID71170931
Molecular FormulaC32H44ClN3O4
Molecular Weight570.17 g/mol
Exact Mass569.30
IUPAC Nametert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
SMILESCc1ccc(C2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)OC(C)(C)C)CC2)c(OCCN2CCCC2)c1
InChIInChI=1S/C32H44ClN3O4/c1-23-7-12-27(29(21-23)39-20-19-35-15-5-6-16-35)25-13-17-36(18-14-25)30(37)28(34-31(38)40-32(2,3)4)22-24-8-10-26(33)11-9-24/h7-12,21,25,28H,5-6,13-20,22H2,1-4H3,(H,34,38)/t28-/m1/s1
InChIKeyKJTKLSAFWWOKEC-MUUNZHRXSA-N
XLogP5.97
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.17
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate 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 N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-chloro-2-(1-pyrrolidin-1-ylpropan-2-yloxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 71171059
tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
CID 58222002
tert-butyl N-[(2R)-3-(3,4-dichlorophenyl)-1-[4-[2-(methanesulfonamido)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 23587430
(2R)-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-3-(2,4-dichlorophenyl)-2-[(6-methyl-2-pyridinyl)amino]propan-1-one;formic acid
CID 25175589
tert-butyl N-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 14281310
N-[(2R)-3-(2,4-dichlorophenyl)-1-[4-[2-[(2R)-2-(dimethylamino)propoxy]-4-methylphenyl]piperidin-1-yl]-1-oxopropan-2-yl]pyrrolidine-1-carboxamide
CID 58221992
2-amino-1-[4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]ethanone;4-chloro-2-fluoro-1-methylbenzene
CID 143553453
tert-butyl N-[(2R)-1-oxo-3-(4-pyrimidin-2-ylphenyl)-1-pyrrolidin-1-ylpropan-2-yl]carbamate
CID 58648602
N-[(2R)-3-(2,4-dichlorophenyl)-1-oxo-1-[4-[2-(3-pyrrolidin-1-ylpropoxy)phenyl]piperidin-1-yl]propan-2-yl]pyrrolidine-1-carboxamide;hydrochloride
CID 24831935
tert-butyl N-[3-(4-chlorophenyl)-1-[4-cyclohexyl-4-[(4-methyl-2-oxo-1,3-oxazolidin-3-yl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 20743556
tert-butyl 3-[[3-(4-chlorophenyl)-1-oxo-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]propan-2-yl]carbamoyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 22266215
tert-butyl N-[1-[4-(5-bromo-1H-pyrazolo[3,4-b]pyridin-4-yl)piperazin-1-yl]-3-(4-chlorophenyl)-1-oxopropan-2-yl]carbamate
CID 68758741

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate (CID 71170931) is tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is Cc1ccc(C2CCN(C(=O)[C@@H](Cc3ccc(Cl)cc3)NC(=O)OC(C)(C)C)CC2)c(OCCN2CCCC2)c1.
What is the InChIKey of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
The InChIKey is KJTKLSAFWWOKEC-MUUNZHRXSA-N. The full InChI is InChI=1S/C32H44ClN3O4/c1-23-7-12-27(29(21-23)39-20-19-35-15-5-6-16-35)25-13-17-36(18-14-25)30(37)28(34-31(38)40-32(2,3)4)22-24-8-10-26(33)11-9-24/h7-12,21,25,28H,5-6,13-20,22H2,1-4H3,(H,34,38)/t28-/m1/s1.
What are the key properties of tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate?
tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate has a molecular weight of 570.17 g/mol, XLogP of 5.97, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R)-3-(4-chlorophenyl)-1-[4-[4-methyl-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 71170931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).