tert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C13H24BrNO4 — CID 10616954

IUPACtert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24BrNO4/c1-12(2,3)18-10(16)15(9-7-8-14)11(17)19-13(4,5)6/h7-9H2,1-6H3
InChIKeySPEFPQDDFBRHTN-UHFFFAOYSA-N
MW338.24 g/mol
LogP3.94
Rot. Bonds3

About tert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 10616954) has the molecular formula C13H24BrNO4 and a molecular weight of 338.24 g/mol. Its IUPAC name is tert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID10616954
Molecular FormulaC13H24BrNO4
Molecular Weight338.24 g/mol
Exact Mass337.09
IUPAC Nametert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCCBr)C(=O)OC(C)(C)C
InChIInChI=1S/C13H24BrNO4/c1-12(2,3)18-10(16)15(9-7-8-14)11(17)19-13(4,5)6/h7-9H2,1-6H3
InChIKeySPEFPQDDFBRHTN-UHFFFAOYSA-N
XLogP3.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.24
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-(3-bromopropyl)-N-methylcarbamate
CID 46780899
1-Boc-3-(bromomethyl)azetidine
CID 53350331
tert-butyl N-(3-bromopropyl)-N-cyclopropylcarbamate
CID 69236329
1-Azetidinecarboxylic acid, 3-(bromomethyl)-3-methyl-, 1,1-dimethylethyl ester
CID 72207957
Di-tert-butyl (4-bromobutyl)imidodicarbonate
CID 85615186
tert-butyl N-(4-bromobutyl)-N-methylcarbamate
CID 85722826
tert-butyl N-(5-bromopentyl)-N-methylcarbamate
CID 107206130
Tert-butyl 3,3-bis(bromomethyl)azetidine-1-carboxylate
CID 121207694
tert-butyl N-(3-bromo-2-oxopropyl)-N-methylcarbamate
CID 104700650
tert-butyl N-(3-bromo-2-fluorobutyl)-N-methylcarbamate
CID 178976104
6-(N,N-Di-boc-amino)hexyl bromide
CID 10738534
tert-butyl N-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 17791106

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 10616954) is tert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is CC(C)(C)OC(=O)N(CCCBr)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is SPEFPQDDFBRHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO4/c1-12(2,3)18-10(16)15(9-7-8-14)11(17)19-13(4,5)6/h7-9H2,1-6H3.
What are the key properties of tert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 338.24 g/mol, XLogP of 3.94, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3-bromopropyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 10616954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).