[(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid

C11H10ClF2NO3 — CID 87450332

IUPAC[(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)CCl
InChIInChI=1S/C11H10ClF2NO3/c12-5-10(16)9(15-11(17)18)3-6-1-7(13)4-8(14)2-6/h1-2,4,9,15H,3,5H2,(H,17,18)/t9-/m0/s1
InChIKeyQAASQMNQRIRKOG-VIFPVBQESA-N
MW277.65 g/mol
LogP1.95
Rot. Bonds5

About [(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid

[(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid (PubChem CID 87450332) has the molecular formula C11H10ClF2NO3 and a molecular weight of 277.65 g/mol. Its IUPAC name is [(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid
PubChem CID87450332
Molecular FormulaC11H10ClF2NO3
Molecular Weight277.65 g/mol
Exact Mass277.03
IUPAC Name[(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid
SMILESO=C(O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)CCl
InChIInChI=1S/C11H10ClF2NO3/c12-5-10(16)9(15-11(17)18)3-6-1-7(13)4-8(14)2-6/h1-2,4,9,15H,3,5H2,(H,17,18)/t9-/m0/s1
InChIKeyQAASQMNQRIRKOG-VIFPVBQESA-N
XLogP1.95
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.65
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(4-chloro-1-naphthalen-2-yl-3-oxobutan-2-yl)carbamic acid
CID 19032004
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CID 58998587
N-(4-chloro-3-oxo-1-phenylbutan-2-yl)-2,2,2-trifluoroacetamide
CID 75966680
3-(3-chloro-5-fluorophenyl)-2-formamidopropanoic acid
CID 114453723
4-(3,5-difluorophenyl)-3-methylbutanoic acid
CID 105411374
[1-(3,5-dichloropyrazin-2-yl)-2-(3,5-difluorophenyl)ethyl]carbamic acid
CID 90280402
[1-[1,2,3-benzothiadiazol-5-yl(methyl)amino]-3-(3,5-difluorophenyl)-1-oxopropan-2-yl]carbamic acid
CID 122640288
N-[1-(3,5-difluorophenyl)propan-2-yl]propanamide
CID 145176133
propan-2-yl N-[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamate
CID 18391315
2-[(3,5-difluorophenyl)methyl]propane-1,3-diol
CID 105411055
[(2S)-4,4,4-trichloro-3-oxo-1-phenylbutan-2-yl]carbamic acid
CID 20638357
(2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid;methyl (2S)-2-(chloroamino)-3-(3,5-difluorophenyl)propanoate
CID 158755602

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid (CID 87450332) is [(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid is O=C(O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)CCl.
What is the InChIKey of [(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid?
The InChIKey is QAASQMNQRIRKOG-VIFPVBQESA-N. The full InChI is InChI=1S/C11H10ClF2NO3/c12-5-10(16)9(15-11(17)18)3-6-1-7(13)4-8(14)2-6/h1-2,4,9,15H,3,5H2,(H,17,18)/t9-/m0/s1.
What are the key properties of [(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid?
[(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid has a molecular weight of 277.65 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-chloro-1-(3,5-difluorophenyl)-3-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 87450332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).