tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate

C31H46ClN3O5 — CID 158123645

IUPACtert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC1CN(C(=O)c2ccc(N3CCC(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2Cl)C1
InChIInChI=1S/C31H46ClN3O5/c1-30(2,3)39-27(36)17-21-19-35(20-21)28(37)25-8-7-24(18-26(25)32)33-13-9-22(10-14-33)23-11-15-34(16-12-23)29(38)40-31(4,5)6/h7-8,18,21-23H,9-17,19-20H2,1-6H3
InChIKeyFRWZMDOFUVUJNP-UHFFFAOYSA-N
MW576.18 g/mol
LogP6.01
Rot. Bonds5

About tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate

tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate (PubChem CID 158123645) has the molecular formula C31H46ClN3O5 and a molecular weight of 576.18 g/mol. Its IUPAC name is tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
PubChem CID158123645
Molecular FormulaC31H46ClN3O5
Molecular Weight576.18 g/mol
Exact Mass575.31
IUPAC Nametert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)CC1CN(C(=O)c2ccc(N3CCC(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2Cl)C1
InChIInChI=1S/C31H46ClN3O5/c1-30(2,3)39-27(36)17-21-19-35(20-21)28(37)25-8-7-24(18-26(25)32)33-13-9-22(10-14-33)23-11-15-34(16-12-23)29(38)40-31(4,5)6/h7-8,18,21-23H,9-17,19-20H2,1-6H3
InChIKeyFRWZMDOFUVUJNP-UHFFFAOYSA-N
XLogP6.01
TPSA79.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.18
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-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

Related Compounds

tert-butyl 4-[[1-[3-chloro-4-(methylcarbamoyl)phenyl]piperidin-4-yl]methyl]piperidine-1-carboxylate
CID 129197473
tert-butyl N-[[1-[2-chloro-4-[4-[1-(3,3,3-trifluoro-2-hydroxy-2-phenylpropanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]methyl]carbamate
CID 155072670
tert-butyl 4-[1-[3-chloro-4-(1,3-thiazole-4-carbonylamino)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178850
tert-butyl N-[1-[2-chloro-4-[4-[1-(3,3,4,4,4-pentafluoro-2-hydroxy-2-phenylbutanoyl)piperidin-4-yl]piperidin-1-yl]benzoyl]azetidin-3-yl]carbamate
CID 155068384
tert-butyl 4-[1-(3-chloro-5-fluorophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24959231
3-[[2-amino-4-[4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]piperidin-1-yl]benzoyl]amino]propanoic acid
CID 67606176
tert-butyl 4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24961069
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
2-chloro-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 175684084
tert-butyl 4-[1-(2-fluoro-5-isocyanophenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 59178977
tert-butyl 4-[1-[4-(dimethylsulfamoyl)phenyl]piperidin-4-yl]piperidine-1-carboxylate
CID 59178971
tert-butyl 4-[4-[[4-(2-methoxy-2-oxoethyl)cyclohexanecarbonyl]amino]phenyl]piperazine-1-carboxylate
CID 54470774

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate (CID 158123645) is tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)CC1CN(C(=O)c2ccc(N3CCC(C4CCN(C(=O)OC(C)(C)C)CC4)CC3)cc2Cl)C1.
What is the InChIKey of tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
The InChIKey is FRWZMDOFUVUJNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46ClN3O5/c1-30(2,3)39-27(36)17-21-19-35(20-21)28(37)25-8-7-24(18-26(25)32)33-13-9-22(10-14-33)23-11-15-34(16-12-23)29(38)40-31(4,5)6/h7-8,18,21-23H,9-17,19-20H2,1-6H3.
What are the key properties of tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate has a molecular weight of 576.18 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-[3-chloro-4-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]azetidine-1-carbonyl]phenyl]piperidin-4-yl]piperidine-1-carboxylate is sourced from PubChem (CID 158123645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).