tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate

C12H22BrNO3 — CID 154575287

IUPACtert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)CBr)C(C)(C)C
InChIInChI=1S/C12H22BrNO3/c1-11(2,3)9(8(15)7-13)14-10(16)17-12(4,5)6/h9H,7H2,1-6H3,(H,14,16)/t9-/m0/s1
InChIKeyGERQPZNLINQGPB-VIFPVBQESA-N
MW308.22 g/mol
LogP2.89
Rot. Bonds3

About tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate

tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate (PubChem CID 154575287) has the molecular formula C12H22BrNO3 and a molecular weight of 308.22 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate
PubChem CID154575287
Molecular FormulaC12H22BrNO3
Molecular Weight308.22 g/mol
Exact Mass307.08
IUPAC Nametert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](C(=O)CBr)C(C)(C)C
InChIInChI=1S/C12H22BrNO3/c1-11(2,3)9(8(15)7-13)14-10(16)17-12(4,5)6/h9H,7H2,1-6H3,(H,14,16)/t9-/m0/s1
InChIKeyGERQPZNLINQGPB-VIFPVBQESA-N
XLogP2.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.22
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate (CID 154575287) is tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H](C(=O)CBr)C(C)(C)C.
What is the InChIKey of tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate?
The InChIKey is GERQPZNLINQGPB-VIFPVBQESA-N. The full InChI is InChI=1S/C12H22BrNO3/c1-11(2,3)9(8(15)7-13)14-10(16)17-12(4,5)6/h9H,7H2,1-6H3,(H,14,16)/t9-/m0/s1.
What are the key properties of tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate?
tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate has a molecular weight of 308.22 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-bromo-4,4-dimethyl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 154575287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).