benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate

C14H18FNO3 — CID 12003540

IUPACbenzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate
SMILESCC(C)[C@@H](CC(=O)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H18FNO3/c1-10(2)12(8-13(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-/m1/s1
InChIKeyUDUKNCWXLWCWTF-GFCCVEGCSA-N
MW267.30 g/mol
LogP2.82
Rot. Bonds6

About benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate

benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate (PubChem CID 12003540) has the molecular formula C14H18FNO3 and a molecular weight of 267.30 g/mol. Its IUPAC name is benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate
PubChem CID12003540
Molecular FormulaC14H18FNO3
Molecular Weight267.30 g/mol
Exact Mass267.13
IUPAC Namebenzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate
SMILESCC(C)[C@@H](CC(=O)F)NC(=O)OCc1ccccc1
InChIInChI=1S/C14H18FNO3/c1-10(2)12(8-13(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-/m1/s1
InChIKeyUDUKNCWXLWCWTF-GFCCVEGCSA-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'}

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Related Compounds

MG-132
CID 462382
Calpeptin
CID 73364
Benzyl (S)-(-)-tetrahydro-5-oxo-3-furanylcarbamate
CID 697922
N-carbobenzyloxyalanine
CID 736104
6-(((Phenylmethoxy)carbonyl)amino)hexanoic acid
CID 74758
N-Carbobenzoyl-DL-valine
CID 97743
MG-115
CID 9868928
Benzyl (2-oxopropyl)carbamate
CID 22747857
Z-VAD-fmk
CID 5497174
Leucine, N-carboxy-, N-benzyl ester, L-
CID 74840
N-Cbz-d-alanine
CID 70832
N-Benzyloxycarbonyl-beta-alanine
CID 75313

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate?
The IUPAC name of benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate (CID 12003540) is benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate is CC(C)[C@@H](CC(=O)F)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate?
The InChIKey is UDUKNCWXLWCWTF-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18FNO3/c1-10(2)12(8-13(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-/m1/s1.
What are the key properties of benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate?
benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-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-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate is sourced from PubChem (CID 12003540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).