tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate

C15H28BrNO3 — CID 114774602

IUPACtert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CBr)OCC1CCCC1
InChIInChI=1S/C15H28BrNO3/c1-14(2,3)20-13(18)17-11-15(4,10-16)19-9-12-7-5-6-8-12/h12H,5-11H2,1-4H3,(H,17,18)
InChIKeyNGYKKEUOCYKPGK-UHFFFAOYSA-N
MW350.30 g/mol
LogP3.87
Rot. Bonds6

About tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate

tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate (PubChem CID 114774602) has the molecular formula C15H28BrNO3 and a molecular weight of 350.30 g/mol. Its IUPAC name is tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate
PubChem CID114774602
Molecular FormulaC15H28BrNO3
Molecular Weight350.30 g/mol
Exact Mass349.13
IUPAC Nametert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NCC(C)(CBr)OCC1CCCC1
InChIInChI=1S/C15H28BrNO3/c1-14(2,3)20-13(18)17-11-15(4,10-16)19-9-12-7-5-6-8-12/h12H,5-11H2,1-4H3,(H,17,18)
InChIKeyNGYKKEUOCYKPGK-UHFFFAOYSA-N
XLogP3.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 53.87
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-[3-bromo-2-[2-(cyclobutylmethoxy)ethoxy]-2-methylpropyl]carbamate
CID 165489441
tert-butyl N-[2-(cyclohexylmethoxy)-3-iodo-2-methylpropyl]carbamate
CID 114774025
tert-butyl N-[3-bromo-2-[(2-tert-butylcyclopropyl)methoxy]-2-methylpropyl]carbamate
CID 165489760
tert-butyl N-[3-bromo-2-methyl-2-(2-methylpropoxy)propyl]carbamate
CID 114772777
tert-butyl N-[3-bromo-2-(4-methoxycyclohexyl)oxy-2-methylpropyl]carbamate
CID 165493541
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
2-(cyclohexylmethyl)-2-cyclopropyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106489840
2-cyclopropyl-2-(cyclopropylmethoxymethyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 106931599
acetic acid;tert-butyl N-(cyclohexylmethyl)carbamate
CID 18446943
tert-butyl N-[3-bromo-2-methyl-2-(4,4,4-trifluorobutoxy)propyl]carbamate
CID 114774784
tert-butyl N-[2-(2-cyclohexylethylamino)-2-ethylbutyl]carbamate
CID 107251984
(1-bromo-3-chloro-2-methylpropan-2-yl)oxymethylcycloheptane
CID 165476800

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate?
The IUPAC name of tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate (CID 114774602) is tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate is CC(C)(C)OC(=O)NCC(C)(CBr)OCC1CCCC1.
What is the InChIKey of tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate?
The InChIKey is NGYKKEUOCYKPGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO3/c1-14(2,3)20-13(18)17-11-15(4,10-16)19-9-12-7-5-6-8-12/h12H,5-11H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate?
tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate has a molecular weight of 350.30 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-bromo-2-(cyclopentylmethoxy)-2-methylpropyl]carbamate is sourced from PubChem (CID 114774602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).