tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate

C25H30BrClN2O3 — CID 69265940

IUPACtert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(N(Cc2ccccc2)C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c(Br)cc1Cl
InChIInChI=1S/C25H30BrClN2O3/c1-17-14-22(20(26)15-21(17)27)29(16-18-8-6-5-7-9-18)23(30)19-10-12-28(13-11-19)24(31)32-25(2,3)4/h5-9,14-15,19H,10-13,16H2,1-4H3
InChIKeyISHKAZFJZYJPPT-UHFFFAOYSA-N
MW521.88 g/mol
LogP6.59
Rot. Bonds4

About tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate

tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate (PubChem CID 69265940) has the molecular formula C25H30BrClN2O3 and a molecular weight of 521.88 g/mol. Its IUPAC name is tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
PubChem CID69265940
Molecular FormulaC25H30BrClN2O3
Molecular Weight521.88 g/mol
Exact Mass520.11
IUPAC Nametert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
SMILESCc1cc(N(Cc2ccccc2)C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c(Br)cc1Cl
InChIInChI=1S/C25H30BrClN2O3/c1-17-14-22(20(26)15-21(17)27)29(16-18-8-6-5-7-9-18)23(30)19-10-12-28(13-11-19)24(31)32-25(2,3)4/h5-9,14-15,19H,10-13,16H2,1-4H3
InChIKeyISHKAZFJZYJPPT-UHFFFAOYSA-N
XLogP6.59
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.88
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-[(2-bromophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 12027636
tert-butyl 4-[(3,4-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31189919
tert-butyl 4-[(2,3-dichlorophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 31360992
tert-butyl 4-(N-benzylanilino)piperidine-1-carboxylate
CID 118798320
tert-butyl (3S)-3-[(2-bromo-6-methyl-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
CID 167100386
tert-butyl 4-[(3,4-dichlorophenyl)methyl-propan-2-ylcarbamoyl]piperidine-1-carboxylate
CID 71632852
tert-butyl 4-[(4-chlorophenyl)-(cyclopropylmethyl)carbamoyl]piperidine-1-carboxylate
CID 118602708
tert-butyl 4-[4-[acetyl(benzyl)amino]phenyl]piperidine-1-carboxylate
CID 22179851
tert-butyl 3-[(2-bromo-3-pyridinyl)-[(4-methoxyphenyl)methyl]carbamoyl]pyrrolidine-1-carboxylate
CID 176901942
tert-butyl 4-[(4-cyanophenyl)methyl-methylcarbamoyl]piperidine-1-carboxylate
CID 39860083
tert-butyl 4-[phenyl(propan-2-yl)carbamoyl]piperidine-1-carboxylate
CID 123747979
tert-butyl 4-(2-phenylethyl)piperidine-1-carboxylate
CID 58041388

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate (CID 69265940) is tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate is Cc1cc(N(Cc2ccccc2)C(=O)C2CCN(C(=O)OC(C)(C)C)CC2)c(Br)cc1Cl.
What is the InChIKey of tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate?
The InChIKey is ISHKAZFJZYJPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrClN2O3/c1-17-14-22(20(26)15-21(17)27)29(16-18-8-6-5-7-9-18)23(30)19-10-12-28(13-11-19)24(31)32-25(2,3)4/h5-9,14-15,19H,10-13,16H2,1-4H3.
What are the key properties of tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate?
tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate has a molecular weight of 521.88 g/mol, XLogP of 6.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[benzyl-(2-bromo-4-chloro-5-methylphenyl)carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 69265940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).