benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate

C14H18BrNO3 — CID 104701636

IUPACbenzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
SMILESCCC(C)(NC(=O)OCc1ccccc1)C(=O)CBr
InChIInChI=1S/C14H18BrNO3/c1-3-14(2,12(17)9-15)16-13(18)19-10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,16,18)
InChIKeyJBFPCRPBQPDLIW-UHFFFAOYSA-N
MW328.21 g/mol
LogP3.05
Rot. Bonds6

About benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate

benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate (PubChem CID 104701636) has the molecular formula C14H18BrNO3 and a molecular weight of 328.21 g/mol. Its IUPAC name is benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
PubChem CID104701636
Molecular FormulaC14H18BrNO3
Molecular Weight328.21 g/mol
Exact Mass327.05
IUPAC Namebenzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
SMILESCCC(C)(NC(=O)OCc1ccccc1)C(=O)CBr
InChIInChI=1S/C14H18BrNO3/c1-3-14(2,12(17)9-15)16-13(18)19-10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,16,18)
InChIKeyJBFPCRPBQPDLIW-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.21
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzyl N-(4-bromo-2-ethyl-2-methyl-3-oxobutyl)carbamate
CID 104701872
(2S)-2-methyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 51683257
ethyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate
CID 104701642
(2S)-4-chloro-2-methyl-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 87094408
methyl (2R)-2-methyl-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 140762631
benzyl N-[(2S)-1-iodo-2-methyl-3-oxobutan-2-yl]carbamate
CID 170047674
benzyl N-[(2R)-1-(tert-butylamino)-2-methyl-1-oxo-3-phenylpropan-2-yl]carbamate
CID 11152854
methyl (3R)-3-methyl-4-oxo-3-(phenylmethoxycarbonylamino)pentanoate
CID 118284148
lithium benzyl N-(2-methylbut-3-yn-2-yl)carbamate
CID 87939839
benzyl N-[(2R,4R)-2,4-dihydroxy-3-methylpentan-3-yl]carbamate
CID 139247228
(3S)-3-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 146168448
(2S)-4,4-difluoro-2-methyl-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoic acid
CID 66660816

Frequently Asked Questions

What is the IUPAC name of benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate?
The IUPAC name of benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate (CID 104701636) is benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate.
What is the SMILES notation for benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate?
The canonical SMILES for benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate is CCC(C)(NC(=O)OCc1ccccc1)C(=O)CBr.
What is the InChIKey of benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate?
The InChIKey is JBFPCRPBQPDLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO3/c1-3-14(2,12(17)9-15)16-13(18)19-10-11-7-5-4-6-8-11/h4-8H,3,9-10H2,1-2H3,(H,16,18).
What are the key properties of benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate?
benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate has a molecular weight of 328.21 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(1-bromo-3-methyl-2-oxopentan-3-yl)carbamate is sourced from PubChem (CID 104701636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).