tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate

C14H28BrNO3 — CID 167168575

IUPACtert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate
SMILESCC(Br)CCOC(C)(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H28BrNO3/c1-11(15)7-10-18-14(5,6)8-9-16-12(17)19-13(2,3)4/h11H,7-10H2,1-6H3,(H,16,17)
InChIKeyAWTFSRUTSHNTLM-UHFFFAOYSA-N
MW338.29 g/mol
LogP3.87
Rot. Bonds7

About tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate

tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate (PubChem CID 167168575) has the molecular formula C14H28BrNO3 and a molecular weight of 338.29 g/mol. Its IUPAC name is tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate
PubChem CID167168575
Molecular FormulaC14H28BrNO3
Molecular Weight338.29 g/mol
Exact Mass337.13
IUPAC Nametert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate
SMILESCC(Br)CCOC(C)(C)CCNC(=O)OC(C)(C)C
InChIInChI=1S/C14H28BrNO3/c1-11(15)7-10-18-14(5,6)8-9-16-12(17)19-13(2,3)4/h11H,7-10H2,1-6H3,(H,16,17)
InChIKeyAWTFSRUTSHNTLM-UHFFFAOYSA-N
XLogP3.87
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.29
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyl-4-[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]oxybutanoic acid
CID 123714443
tert-butyl N-[3-methyl-3-(3-methylbutoxy)pentyl]carbamate
CID 118409061
tert-butyl N-[4-methyl-3,3-bis[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]pentyl]carbamate
CID 155196466
tert-butyl N-[2-(2-methylbutan-2-yloxy)ethyl]carbamate
CID 130655244
tert-butyl N-[2-(propan-2-ylamino)ethyl]carbamate
CID 16743802
N-[3-methyl-3-(3-methylbutoxy)butyl]propanamide
CID 147929425
methanamine;N-[3-methyl-3-(3-methylbutoxy)butyl]acetamide
CID 156868708
tert-butyl N-[3-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 59367237
tert-butyl N-(3,3-dihydroxypropyl)carbamate
CID 89159940
tert-butyl N-(3-methoxybutyl)carbamate
CID 126989537
tert-butyl N-(bromomethyl)carbamate
CID 20614913
tert-butyl N-[2-[[(2R)-2-hydroxypropanoyl]amino]ethyl]carbamate
CID 134128297

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate (CID 167168575) is tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate is CC(Br)CCOC(C)(C)CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate?
The InChIKey is AWTFSRUTSHNTLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28BrNO3/c1-11(15)7-10-18-14(5,6)8-9-16-12(17)19-13(2,3)4/h11H,7-10H2,1-6H3,(H,16,17).
What are the key properties of tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate?
tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate has a molecular weight of 338.29 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-bromobutoxy)-3-methylbutyl]carbamate is sourced from PubChem (CID 167168575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).