tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate

C32H40ClN5O5 — CID 166353376

IUPACtert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2cn(C3C[C@@H](C(=O)N4CCC(c5cc(Cl)ccc5C)CC4)N(C(=O)OC(C)(C)C)C3)nn2)cc1OC
InChIInChI=1S/C32H40ClN5O5/c1-20-7-9-23(33)16-25(20)21-11-13-36(14-12-21)30(39)27-17-24(18-37(27)31(40)43-32(2,3)4)38-19-26(34-35-38)22-8-10-28(41-5)29(15-22)42-6/h7-10,15-16,19,21,24,27H,11-14,17-18H2,1-6H3/t24?,27-/m0/s1
InChIKeyUIYFSJZJPLFNSK-WKDCXCOVSA-N
MW610.16 g/mol
LogP5.88
Rot. Bonds6

About tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate (PubChem CID 166353376) has the molecular formula C32H40ClN5O5 and a molecular weight of 610.16 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate
PubChem CID166353376
Molecular FormulaC32H40ClN5O5
Molecular Weight610.16 g/mol
Exact Mass609.27
IUPAC Nametert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(-c2cn(C3C[C@@H](C(=O)N4CCC(c5cc(Cl)ccc5C)CC4)N(C(=O)OC(C)(C)C)C3)nn2)cc1OC
InChIInChI=1S/C32H40ClN5O5/c1-20-7-9-23(33)16-25(20)21-11-13-36(14-12-21)30(39)27-17-24(18-37(27)31(40)43-32(2,3)4)38-19-26(34-35-38)22-8-10-28(41-5)29(15-22)42-6/h7-10,15-16,19,21,24,27H,11-14,17-18H2,1-6H3/t24?,27-/m0/s1
InChIKeyUIYFSJZJPLFNSK-WKDCXCOVSA-N
XLogP5.88
TPSA99.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.16
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(4-phenyltriazol-1-yl)pyrrolidine-2-carboxylic acid
CID 95387046
tert-butyl (2S)-2-[1-(3,4-dichlorophenyl)ethyl-methylcarbamoyl]-4-[4-(4-ethoxy-3-fluorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate
CID 166347435
tert-butyl 4-[2-(3,4-dimethoxyphenyl)-8-methylimidazo[1,2-a]pyridin-6-yl]piperidine-1-carboxylate
CID 162735592
tert-butyl (2R)-4-[4-(2-amino-4-bromo-3,5-difluorophenyl)triazol-1-yl]-2-[3-[(4-propan-2-ylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 166354411
tert-butyl 4-[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)triazol-1-yl]piperidine-1-carboxylate
CID 67324522
tert-butyl 4-[4-[(2,5-dichlorophenyl)methyl]piperidine-1-carbonyl]-4-[4-(3-fluoro-4-methoxyphenyl)triazol-1-yl]piperidine-1-carboxylate
CID 166346718
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl (2S)-2-[[1-(2-chlorophenyl)-2-oxopyrrolidin-3-yl]-methylcarbamoyl]-4-[4-(2,3-dichlorophenyl)triazol-1-yl]pyrrolidine-1-carboxylate
CID 166353087
tert-butyl 4-[3-amino-4-(3,4-dimethoxyphenyl)-1H-pyrazol-5-yl]piperidine-1-carboxylate
CID 66889503
tert-butyl 4-[4-[2-(2,6-dimethyl-4-pyridinyl)-3-methyl-1H-indol-6-yl]triazol-1-yl]piperidine-1-carboxylate
CID 164553855

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate (CID 166353376) is tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate is COc1ccc(-c2cn(C3C[C@@H](C(=O)N4CCC(c5cc(Cl)ccc5C)CC4)N(C(=O)OC(C)(C)C)C3)nn2)cc1OC.
What is the InChIKey of tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate?
The InChIKey is UIYFSJZJPLFNSK-WKDCXCOVSA-N. The full InChI is InChI=1S/C32H40ClN5O5/c1-20-7-9-23(33)16-25(20)21-11-13-36(14-12-21)30(39)27-17-24(18-37(27)31(40)43-32(2,3)4)38-19-26(34-35-38)22-8-10-28(41-5)29(15-22)42-6/h7-10,15-16,19,21,24,27H,11-14,17-18H2,1-6H3/t24?,27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate has a molecular weight of 610.16 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(5-chloro-2-methylphenyl)piperidine-1-carbonyl]-4-[4-(3,4-dimethoxyphenyl)triazol-1-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166353376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).