tert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate

C10H18BrNO3 — CID 155943999

IUPACtert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)CBr
InChIInChI=1S/C10H18BrNO3/c1-5-7(8(13)6-11)12-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1
InChIKeyUWIOYJAFUGYQHO-ZETCQYMHSA-N
MW280.16 g/mol
LogP2.25
Rot. Bonds4

About tert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate

tert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate (PubChem CID 155943999) has the molecular formula C10H18BrNO3 and a molecular weight of 280.16 g/mol. Its IUPAC name is tert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate
PubChem CID155943999
Molecular FormulaC10H18BrNO3
Molecular Weight280.16 g/mol
Exact Mass279.05
IUPAC Nametert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate
SMILESCC[C@H](NC(=O)OC(C)(C)C)C(=O)CBr
InChIInChI=1S/C10H18BrNO3/c1-5-7(8(13)6-11)12-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1
InChIKeyUWIOYJAFUGYQHO-ZETCQYMHSA-N
XLogP2.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 52.25
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-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate (CID 155943999) is tert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate is CC[C@H](NC(=O)OC(C)(C)C)C(=O)CBr.
What is the InChIKey of tert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate?
The InChIKey is UWIOYJAFUGYQHO-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H18BrNO3/c1-5-7(8(13)6-11)12-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,12,14)/t7-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate?
tert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate has a molecular weight of 280.16 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-1-bromo-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 155943999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).