tert-butyl N-(3-bromopropyl)-N-methylcarbamate

C9H18BrNO2 — CID 46780899

IUPACtert-butyl N-(3-bromopropyl)-N-methylcarbamate
SMILESCN(CCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)11(4)7-5-6-10/h5-7H2,1-4H3
InChIKeyPIUWBRCCWDAPFG-UHFFFAOYSA-N
MW252.15 g/mol
LogP2.64
Rot. Bonds3

About tert-butyl N-(3-bromopropyl)-N-methylcarbamate

tert-butyl N-(3-bromopropyl)-N-methylcarbamate (PubChem CID 46780899) has the molecular formula C9H18BrNO2 and a molecular weight of 252.15 g/mol. Its IUPAC name is tert-butyl N-(3-bromopropyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromopropyl)-N-methylcarbamate
PubChem CID46780899
Molecular FormulaC9H18BrNO2
Molecular Weight252.15 g/mol
Exact Mass251.05
IUPAC Nametert-butyl N-(3-bromopropyl)-N-methylcarbamate
SMILESCN(CCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)11(4)7-5-6-10/h5-7H2,1-4H3
InChIKeyPIUWBRCCWDAPFG-UHFFFAOYSA-N
XLogP2.64
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
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 3-bromoazetidine-1-carboxylate
CID 53415291
3-Bromo-pyrrolidine-1-carboxylic acid tert-butyl ester
CID 42614217
tert-Butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-Butyl 3-(bromomethyl)pyrrolidine-1-carboxylate
CID 24730280
(R)-tert-butyl 3-bromopyrrolidine-1-carboxylate
CID 34179476
(S)-tert-butyl 3-bromopyrrolidine-1-carboxylate
CID 34179480
tert-butyl (3S)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 51358286
tert-Butyl (3R)-3-(bromomethyl)pyrrolidine-1-carboxylate
CID 51358287
1-Boc-3-(bromomethyl)azetidine
CID 53350331
tert-butyl N-(3-bromopropyl)-N-cyclopropylcarbamate
CID 69236329
tert-Butyl 3-(1-bromoethyl)azetidine-1-carboxylate
CID 71629071
Tert-butyl 3-(2-bromoethyl)azetidine-1-carboxylate
CID 71629211

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromopropyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(3-bromopropyl)-N-methylcarbamate (CID 46780899) is tert-butyl N-(3-bromopropyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(3-bromopropyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(3-bromopropyl)-N-methylcarbamate is CN(CCCBr)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-bromopropyl)-N-methylcarbamate?
The InChIKey is PIUWBRCCWDAPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)11(4)7-5-6-10/h5-7H2,1-4H3.
What are the key properties of tert-butyl N-(3-bromopropyl)-N-methylcarbamate?
tert-butyl N-(3-bromopropyl)-N-methylcarbamate has a molecular weight of 252.15 g/mol, XLogP of 2.64, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromopropyl)-N-methylcarbamate is sourced from PubChem (CID 46780899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).