benzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate

C11H12FNO3 — CID 11195461

IUPACbenzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)F
InChIInChI=1S/C11H12FNO3/c1-8(10(12)14)13-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15)/t8-/m0/s1
InChIKeyMUSHMCIGJOXZAZ-QMMMGPOBSA-N
MW225.22 g/mol
LogP1.80
Rot. Bonds4

About benzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate (PubChem CID 11195461) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is benzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate
PubChem CID11195461
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Namebenzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)F
InChIInChI=1S/C11H12FNO3/c1-8(10(12)14)13-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15)/t8-/m0/s1
InChIKeyMUSHMCIGJOXZAZ-QMMMGPOBSA-N
XLogP1.80
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate (CID 11195461) is benzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)F.
What is the InChIKey of benzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate?
The InChIKey is MUSHMCIGJOXZAZ-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H12FNO3/c1-8(10(12)14)13-11(15)16-7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15)/t8-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-fluoro-1-oxopropan-2-yl]carbamate has a molecular weight of 225.22 g/mol, XLogP of 1.80, 4 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-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 11195461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).