benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate

C18H20BrNO2 — CID 162405738

IUPACbenzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate
SMILESCC[C@H](Cc1ccc(Br)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H20BrNO2/c1-2-17(12-14-8-10-16(19)11-9-14)20-18(21)22-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyDGCUESKIIIJMHN-QGZVFWFLSA-N
MW362.27 g/mol
LogP4.70
Rot. Bonds6

About benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate

benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate (PubChem CID 162405738) has the molecular formula C18H20BrNO2 and a molecular weight of 362.27 g/mol. Its IUPAC name is benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate
PubChem CID162405738
Molecular FormulaC18H20BrNO2
Molecular Weight362.27 g/mol
Exact Mass361.07
IUPAC Namebenzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate
SMILESCC[C@H](Cc1ccc(Br)cc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H20BrNO2/c1-2-17(12-14-8-10-16(19)11-9-14)20-18(21)22-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,20,21)/t17-/m1/s1
InChIKeyDGCUESKIIIJMHN-QGZVFWFLSA-N
XLogP4.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.27
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzyl 1-phenylethylcarbamate
CID 9837961
N-carbobenzoxy-L-phenylalanilol
CID 853481
Carbamic acid, N-(1-benzyl-2-hydroxyethyl)-, benzyl ester
CID 52361
(6-Bromohexyl)-carbamic acid benzyl ester
CID 15222390
{(1R,2R)-1-[(R)-2-(4-Bromo-phenyl)-1-hydroxycarbamoyl-ethylcarbamoyl]-2-methyl-butyl}-carbamic acid benzyl ester
CID 44318641
Benzyl phenethylcarbamate
CID 4779135
Benzyl hydrogen (1-hydroxy-3-phenylpropan-2-yl)carbonimidate
CID 736170
3-{[(Benzyloxy)carbonyl]amino}-3-(4-bromophenyl)propanoic acid
CID 2766035
((S)-1-Mercaptomethyl-2-phenyl-ethyl)-carbamic acid benzyl ester
CID 44375224
((R)-1-Mercaptomethyl-2-phenyl-ethyl)-carbamic acid benzyl ester
CID 44375226
benzyl N-[(2S)-1-ethenoxy-3-phenylpropan-2-yl]carbamate
CID 90679319
(S)-Benzyl (1-cyano-2-phenylethyl)carbamate
CID 14060562

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate (CID 162405738) is benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate is CC[C@H](Cc1ccc(Br)cc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate?
The InChIKey is DGCUESKIIIJMHN-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H20BrNO2/c1-2-17(12-14-8-10-16(19)11-9-14)20-18(21)22-13-15-6-4-3-5-7-15/h3-11,17H,2,12-13H2,1H3,(H,20,21)/t17-/m1/s1.
What are the key properties of benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate?
benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate has a molecular weight of 362.27 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2R)-1-(4-bromophenyl)butan-2-yl]carbamate is sourced from PubChem (CID 162405738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).