tert-butyl N-(2-bromopropyl)-N-methylcarbamate

C9H18BrNO2 — CID 114293384

IUPACtert-butyl N-(2-bromopropyl)-N-methylcarbamate
SMILESCC(Br)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18BrNO2/c1-7(10)6-11(5)8(12)13-9(2,3)4/h7H,6H2,1-5H3
InChIKeyHBJPLBXAORQSPO-UHFFFAOYSA-N
MW252.15 g/mol
LogP2.64
Rot. Bonds2

About tert-butyl N-(2-bromopropyl)-N-methylcarbamate

tert-butyl N-(2-bromopropyl)-N-methylcarbamate (PubChem CID 114293384) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is tert-butyl N-(2-bromopropyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(2-bromopropyl)-N-methylcarbamate
PubChem CID114293384
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Nametert-butyl N-(2-bromopropyl)-N-methylcarbamate
SMILESCC(Br)CN(C)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18BrNO2/c1-7(10)6-11(5)8(12)13-9(2,3)4/h7H,6H2,1-5H3
InChIKeyHBJPLBXAORQSPO-UHFFFAOYSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.15
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(2-fluoropropyl)-N-methylcarbamate
CID 123325523
tert-butyl N-[2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]-N-methylcarbamate
CID 22485464
tert-butyl N-(3-hydroxy-2-methylpropyl)-N-methylcarbamate
CID 91279128
S-[1-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propan-2-yl] ethanethioate
CID 91382308
tert-butyl N-methyl-N-(3-methylbutyl)carbamate;propane
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tert-butyl N-[(2R,3S)-2-amino-3-hydroxy-4-methylpentyl]-N-methylcarbamate
CID 87303261
ethyl 3-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
CID 10682716
2-(fluoromethyl)-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 105495939
methyl 2-hydroxy-3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 86646376
tert-butyl N-(2-amino-3,3-difluoropropyl)-N-methylcarbamate
CID 105481712
tert-butyl N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methylcarbamate
CID 75834024
tert-butyl N-(2-amino-3-methoxypropyl)-N-methylcarbamate
CID 63753489

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-bromopropyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(2-bromopropyl)-N-methylcarbamate (CID 114293384) is tert-butyl N-(2-bromopropyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(2-bromopropyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(2-bromopropyl)-N-methylcarbamate is CC(Br)CN(C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-bromopropyl)-N-methylcarbamate?
The InChIKey is HBJPLBXAORQSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-7(10)6-11(5)8(12)13-9(2,3)4/h7H,6H2,1-5H3.
What are the key properties of tert-butyl N-(2-bromopropyl)-N-methylcarbamate?
tert-butyl N-(2-bromopropyl)-N-methylcarbamate has a molecular weight of 252.15 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-bromopropyl)-N-methylcarbamate is sourced from PubChem (CID 114293384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).