tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate

C9H18BrNO3 — CID 175914357

IUPACtert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate
SMILESCOC(Br)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H18BrNO3/c1-6(7(10)13-5)11-8(12)14-9(2,3)4/h6-7H,1-5H3,(H,11,12)/t6-,7?/m0/s1
InChIKeyWNGTWQNRBCGRMO-PKPIPKONSA-N
MW268.15 g/mol
LogP2.27
Rot. Bonds3

About tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate

tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate (PubChem CID 175914357) has the molecular formula C9H18BrNO3 and a molecular weight of 268.15 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate
PubChem CID175914357
Molecular FormulaC9H18BrNO3
Molecular Weight268.15 g/mol
Exact Mass267.05
IUPAC Nametert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate
SMILESCOC(Br)[C@H](C)NC(=O)OC(C)(C)C
InChIInChI=1S/C9H18BrNO3/c1-6(7(10)13-5)11-8(12)14-9(2,3)4/h6-7H,1-5H3,(H,11,12)/t6-,7?/m0/s1
InChIKeyWNGTWQNRBCGRMO-PKPIPKONSA-N
XLogP2.27
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 52.27
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

tert-butyl N-[(2R)-3-methylbutan-2-yl]carbamate
CID 11014358
tert-butyl N-[(2R,3S)-3,4-dimethylpentan-2-yl]carbamate
CID 174039144
methyl 2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 76779344
(2R)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 87381369
(2S)-2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 122505376
tert-butyl N-(4-methoxy-3-oxopentan-2-yl)carbamate
CID 164707019
tert-butyl N-(1-hydroxy-2-methoxypropyl)carbamate
CID 87884669
tert-butyl N-[(2S,3S)-4-amino-3-methyl-4-oxobutan-2-yl]carbamate
CID 130935417
tert-butyl N-[(2S,3S,6R,7S)-3,6-dihydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]octan-2-yl]carbamate
CID 11079337
2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 71435357
tert-butyl N-(5-bromo-3-methyl-4-oxopentan-2-yl)carbamate
CID 104701941
(2S,3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 89219629

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate (CID 175914357) is tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate is COC(Br)[C@H](C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate?
The InChIKey is WNGTWQNRBCGRMO-PKPIPKONSA-N. The full InChI is InChI=1S/C9H18BrNO3/c1-6(7(10)13-5)11-8(12)14-9(2,3)4/h6-7H,1-5H3,(H,11,12)/t6-,7?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate?
tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate has a molecular weight of 268.15 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-bromo-1-methoxypropan-2-yl]carbamate is sourced from PubChem (CID 175914357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).