benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate

C14H18FNO4 — CID 135064652

IUPACbenzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate
SMILESCCC([C@H](F)C=O)N(OC)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18FNO4/c1-3-13(12(15)9-17)16(19-2)14(18)20-10-11-7-5-4-6-8-11/h4-9,12-13H,3,10H2,1-2H3/t12-,13?/m1/s1
InChIKeyHXSYSGQGSPUDCD-PZORYLMUSA-N
MW283.30 g/mol
LogP2.50
Rot. Bonds7

About benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate

benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate (PubChem CID 135064652) has the molecular formula C14H18FNO4 and a molecular weight of 283.30 g/mol. Its IUPAC name is benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate
PubChem CID135064652
Molecular FormulaC14H18FNO4
Molecular Weight283.30 g/mol
Exact Mass283.12
IUPAC Namebenzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate
SMILESCCC([C@H](F)C=O)N(OC)C(=O)OCc1ccccc1
InChIInChI=1S/C14H18FNO4/c1-3-13(12(15)9-17)16(19-2)14(18)20-10-11-7-5-4-6-8-11/h4-9,12-13H,3,10H2,1-2H3/t12-,13?/m1/s1
InChIKeyHXSYSGQGSPUDCD-PZORYLMUSA-N
XLogP2.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.30
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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benzyl N-[(3R)-1-fluoro-4-methyl-1-oxopentan-3-yl]carbamate
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benzyl N-[(2S)-1-fluoro-3-methyl-1-oxopentan-2-yl]carbamate
CID 176425348
Benzyl (2S)-2-(2-oxoethyl)piperidine-1-carboxylate
CID 10912284
(2S,3S)-2-[Cbz(methyl)amino]-3-methylpentanal
CID 10378073
N-carbobenzoxy-L-leucinal
CID 10911911
Benzyl 4-methyl-1-oxopentan-2-ylcarbamate
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CID 20816219

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate?
The IUPAC name of benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate (CID 135064652) is benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate.
What is the SMILES notation for benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate?
The canonical SMILES for benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate is CCC([C@H](F)C=O)N(OC)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate?
The InChIKey is HXSYSGQGSPUDCD-PZORYLMUSA-N. The full InChI is InChI=1S/C14H18FNO4/c1-3-13(12(15)9-17)16(19-2)14(18)20-10-11-7-5-4-6-8-11/h4-9,12-13H,3,10H2,1-2H3/t12-,13?/m1/s1.
What are the key properties of benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate?
benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate has a molecular weight of 283.30 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-2-fluoro-1-oxopentan-3-yl]-N-methoxycarbamate is sourced from PubChem (CID 135064652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).