[(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate

C17H16ClFN2O4 — CID 126622686

IUPAC[(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate
SMILESC[C@@H](O)[C@H](OC(N)=O)C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C17H16ClFN2O4/c1-9(22)15(25-17(20)24)16(23)21-13-8-4-6-11(14(13)19)10-5-2-3-7-12(10)18/h2-9,15,22H,1H3,(H2,20,24)(H,21,23)/t9-,15+/m1/s1
InChIKeySPRKKFOYIZMWLF-PSLIRLAXSA-N
MW366.78 g/mol
LogP2.93
Rot. Bonds5

About [(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate

[(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate (PubChem CID 126622686) has the molecular formula C17H16ClFN2O4 and a molecular weight of 366.78 g/mol. Its IUPAC name is [(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate.

Molecular Properties

Compound Name[(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate
PubChem CID126622686
Molecular FormulaC17H16ClFN2O4
Molecular Weight366.78 g/mol
Exact Mass366.08
IUPAC Name[(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate
SMILESC[C@@H](O)[C@H](OC(N)=O)C(=O)Nc1cccc(-c2ccccc2Cl)c1F
InChIInChI=1S/C17H16ClFN2O4/c1-9(22)15(25-17(20)24)16(23)21-13-8-4-6-11(14(13)19)10-5-2-3-7-12(10)18/h2-9,15,22H,1H3,(H2,20,24)(H,21,23)/t9-,15+/m1/s1
InChIKeySPRKKFOYIZMWLF-PSLIRLAXSA-N
XLogP2.93
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.78
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-(2-chlorophenyl)-2-fluorophenyl]-2-(propan-2-ylamino)acetamide
CID 130299682
(3-chloro-2-fluorophenyl)urea
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[(1S,2S)-1-(2-chlorophenyl)-2-hydroxypropyl] carbamate
CID 68641294
2-amino-N-(3-chloro-2-fluorophenyl)-2-phenylacetamide
CID 43123024
3-amino-N-(3-chloro-2-fluorophenyl)-2-phenyl-3-sulfanylidenepropanamide
CID 62878073
2-amino-N-(2-chlorophenyl)propanamide
CID 24704539
N-[3-(2-chlorophenyl)-2-fluorophenyl]pyrrolidine-2-carboxamide
CID 123475195
[1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-(2-chlorophenyl)furan-2-carboxylate
CID 43026763
tert-butyl 2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]azetidine-1-carboxylate
CID 154627619
[(2R)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820596
(2S)-N-(3-chloro-2-fluorophenyl)-2-(6-methoxynaphthalen-2-yl)propanamide
CID 29227566
tert-butyl (1S,2S,5R)-2-[[3-(2-chlorophenyl)-2-fluorophenyl]carbamoyl]-6-oxa-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126628845

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate?
The IUPAC name of [(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate (CID 126622686) is [(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate.
What is the SMILES notation for [(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate?
The canonical SMILES for [(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate is C[C@@H](O)[C@H](OC(N)=O)C(=O)Nc1cccc(-c2ccccc2Cl)c1F.
What is the InChIKey of [(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate?
The InChIKey is SPRKKFOYIZMWLF-PSLIRLAXSA-N. The full InChI is InChI=1S/C17H16ClFN2O4/c1-9(22)15(25-17(20)24)16(23)21-13-8-4-6-11(14(13)19)10-5-2-3-7-12(10)18/h2-9,15,22H,1H3,(H2,20,24)(H,21,23)/t9-,15+/m1/s1.
What are the key properties of [(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate?
[(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate has a molecular weight of 366.78 g/mol, XLogP of 2.93, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-1-[3-(2-chlorophenyl)-2-fluoroanilino]-3-hydroxy-1-oxobutan-2-yl] carbamate is sourced from PubChem (CID 126622686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).