methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate

C7H12FNO3 — CID 174723260

IUPACmethyl N-(5-fluoro-1-oxopentan-2-yl)carbamate
SMILESCOC(=O)NC(C=O)CCCF
InChIInChI=1S/C7H12FNO3/c1-12-7(11)9-6(5-10)3-2-4-8/h5-6H,2-4H2,1H3,(H,9,11)
InChIKeyCXXSUWNCFILZDK-UHFFFAOYSA-N
MW177.17 g/mol
LogP0.66
Rot. Bonds5

About methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate

methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate (PubChem CID 174723260) has the molecular formula C7H12FNO3 and a molecular weight of 177.17 g/mol. Its IUPAC name is methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate.

Molecular Properties

Compound Namemethyl N-(5-fluoro-1-oxopentan-2-yl)carbamate
PubChem CID174723260
Molecular FormulaC7H12FNO3
Molecular Weight177.17 g/mol
Exact Mass177.08
IUPAC Namemethyl N-(5-fluoro-1-oxopentan-2-yl)carbamate
SMILESCOC(=O)NC(C=O)CCCF
InChIInChI=1S/C7H12FNO3/c1-12-7(11)9-6(5-10)3-2-4-8/h5-6H,2-4H2,1H3,(H,9,11)
InChIKeyCXXSUWNCFILZDK-UHFFFAOYSA-N
XLogP0.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.17
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-((2S)-1-oxopentan-2-yl)carbamate
CID 10262225
N-[(2S)-1-oxopentan-2-yl]formamide
CID 55298773
methyl N-[(2S)-4,4,4-trifluoro-1-oxobutan-2-yl]carbamate
CID 88529324
N-[(2S)-5-fluoro-1-oxopentan-2-yl]formamide
CID 89101486
methyl N-(6-fluoro-2-oxohexan-3-yl)carbamate
CID 118376940
methyl N-[(2S,3S)-1-fluoro-3-methyl-1-oxopentan-2-yl]carbamate
CID 140296288
2-fluoroethyl N-(3-methyl-1-oxobutan-2-yl)carbamate
CID 144904712
tert-butyl N-(5,5,5-trifluoro-1-oxopentan-2-yl)carbamate
CID 145168225
[(2S)-5,5-difluoro-1-oxohexan-2-yl]carbamic acid
CID 169754876
(5,5-Difluoro-1-oxohexan-2-yl)carbamic acid
CID 169754877
tert-butyl N-[(2S)-5,5,5-trifluoro-1-oxopentan-2-yl]carbamate
CID 176185409
methyl N-(4,4,4-trifluoro-1-oxobutan-2-yl)carbamate
CID 144389311

Frequently Asked Questions

What is the IUPAC name of methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate?
The IUPAC name of methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate (CID 174723260) is methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate.
What is the SMILES notation for methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate?
The canonical SMILES for methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate is COC(=O)NC(C=O)CCCF.
What is the InChIKey of methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate?
The InChIKey is CXXSUWNCFILZDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO3/c1-12-7(11)9-6(5-10)3-2-4-8/h5-6H,2-4H2,1H3,(H,9,11).
What are the key properties of methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate?
methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate has a molecular weight of 177.17 g/mol, XLogP of 0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(5-fluoro-1-oxopentan-2-yl)carbamate is sourced from PubChem (CID 174723260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).