benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate

C14H18FNO3 — CID 15725592

IUPACbenzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)F
InChIInChI=1S/C14H18FNO3/c1-10(2)8-12(13(15)17)16-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyYFHTXOXZTKMPAV-LBPRGKRZSA-N
MW267.30 g/mol
LogP2.82
Rot. Bonds6

About benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 15725592) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID15725592
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namebenzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)F
InChIInChI=1S/C14H18FNO3/c1-10(2)8-12(13(15)17)16-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,18)/t12-/m0/s1
InChIKeyYFHTXOXZTKMPAV-LBPRGKRZSA-N
XLogP2.82
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate (CID 15725592) is benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)F.
What is the InChIKey of benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is YFHTXOXZTKMPAV-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-10(2)8-12(13(15)17)16-14(18)19-9-11-6-4-3-5-7-11/h3-7,10,12H,8-9H2,1-2H3,(H,16,18)/t12-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 267.30 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-fluoro-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 15725592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).