benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate

C21H22BrNO3 — CID 169213519

IUPACbenzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate
SMILESCN(Cc1ccc(Br)cc1)C(=O)C1CC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H22BrNO3/c1-23(13-15-7-9-19(22)10-8-15)20(24)17-11-18(12-17)21(25)26-14-16-5-3-2-4-6-16/h2-10,17-18H,11-14H2,1H3
InChIKeyGSYRHPVXIGAFGH-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.18
Rot. Bonds6

About benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate

benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate (PubChem CID 169213519) has the molecular formula C21H22BrNO3 and a molecular weight of 416.32 g/mol. Its IUPAC name is benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate
PubChem CID169213519
Molecular FormulaC21H22BrNO3
Molecular Weight416.32 g/mol
Exact Mass415.08
IUPAC Namebenzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate
SMILESCN(Cc1ccc(Br)cc1)C(=O)C1CC(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C21H22BrNO3/c1-23(13-15-7-9-19(22)10-8-15)20(24)17-11-18(12-17)21(25)26-14-16-5-3-2-4-6-16/h2-10,17-18H,11-14H2,1H3
InChIKeyGSYRHPVXIGAFGH-UHFFFAOYSA-N
XLogP4.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3,5-bis(phenylmethoxycarbonyl)cyclohexane-1-carboxylic acid
CID 143048104
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 3-(fluoromethyl)cyclobutane-1-carboxylate
CID 90205162
2-(3-phenylmethoxycarbonylcyclobutyl)acetic acid
CID 170907534
N-benzyl-4-bromo-N-methylbenzamide
CID 751372
1-(benzenesulfonyl)-N-[(4-bromophenyl)methyl]-N-methylpiperidine-2-carboxamide
CID 112790162
N-benzyl-N-methylpiperidine-4-carboxamide
CID 5103038
trans-(1S,3S)-3-phenylmethoxycarbonylcyclohexane-1-carboxylic acid
CID 68554309
benzyl 4-bromobenzoate
CID 603177
benzyl N-methyl-N-[(4-propan-2-ylphenyl)methyl]carbamate
CID 118284724
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 176974186
benzyl 3-(3-oxobut-1-enyl)cyclobutane-1-carboxylate
CID 142754722

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate?
The IUPAC name of benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate (CID 169213519) is benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate.
What is the SMILES notation for benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate?
The canonical SMILES for benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate is CN(Cc1ccc(Br)cc1)C(=O)C1CC(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate?
The InChIKey is GSYRHPVXIGAFGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrNO3/c1-23(13-15-7-9-19(22)10-8-15)20(24)17-11-18(12-17)21(25)26-14-16-5-3-2-4-6-16/h2-10,17-18H,11-14H2,1H3.
What are the key properties of benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate?
benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate has a molecular weight of 416.32 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(4-bromophenyl)methyl-methylcarbamoyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 169213519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).