benzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate

C18H17ClFNO3 — CID 7020265

IUPACbenzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)CCl)OCc1ccccc1
InChIInChI=1S/C18H17ClFNO3/c19-11-17(22)16(10-13-6-8-15(20)9-7-13)21-18(23)24-12-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,21,23)/t16-/m0/s1
InChIKeySSXSAFSLNOWRIX-INIZCTEOSA-N
MW349.79 g/mol
LogP3.47
Rot. Bonds7

About benzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate

benzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate (PubChem CID 7020265) has the molecular formula C18H17ClFNO3 and a molecular weight of 349.79 g/mol. Its IUPAC name is benzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
PubChem CID7020265
Molecular FormulaC18H17ClFNO3
Molecular Weight349.79 g/mol
Exact Mass349.09
IUPAC Namebenzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate
SMILESO=C(N[C@@H](Cc1ccc(F)cc1)C(=O)CCl)OCc1ccccc1
InChIInChI=1S/C18H17ClFNO3/c19-11-17(22)16(10-13-6-8-15(20)9-7-13)21-18(23)24-12-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,21,23)/t16-/m0/s1
InChIKeySSXSAFSLNOWRIX-INIZCTEOSA-N
XLogP3.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.79
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate (CID 7020265) is benzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate is O=C(N[C@@H](Cc1ccc(F)cc1)C(=O)CCl)OCc1ccccc1.
What is the InChIKey of benzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?
The InChIKey is SSXSAFSLNOWRIX-INIZCTEOSA-N. The full InChI is InChI=1S/C18H17ClFNO3/c19-11-17(22)16(10-13-6-8-15(20)9-7-13)21-18(23)24-12-14-4-2-1-3-5-14/h1-9,16H,10-12H2,(H,21,23)/t16-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate has a molecular weight of 349.79 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-chloro-1-(4-fluorophenyl)-3-oxobutan-2-yl]carbamate is sourced from PubChem (CID 7020265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).