[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate

C17H12ClF2NO5 — CID 8951554

IUPAC[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESC[C@@H](OC(=O)c1cc(Cl)c2c(c1)OCO2)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H12ClF2NO5/c1-8(16(22)21-13-3-2-10(19)6-12(13)20)26-17(23)9-4-11(18)15-14(5-9)24-7-25-15/h2-6,8H,7H2,1H3,(H,21,22)/t8-/m1/s1
InChIKeyMSZJTHOVRCRRJK-MRVPVSSYSA-N
MW383.73 g/mol
LogP3.53
Rot. Bonds4

About [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate

[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 8951554) has the molecular formula C17H12ClF2NO5 and a molecular weight of 383.73 g/mol. Its IUPAC name is [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID8951554
Molecular FormulaC17H12ClF2NO5
Molecular Weight383.73 g/mol
Exact Mass383.04
IUPAC Name[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESC[C@@H](OC(=O)c1cc(Cl)c2c(c1)OCO2)C(=O)Nc1ccc(F)cc1F
InChIInChI=1S/C17H12ClF2NO5/c1-8(16(22)21-13-3-2-10(19)6-12(13)20)26-17(23)9-4-11(18)15-14(5-9)24-7-25-15/h2-6,8H,7H2,1H3,(H,21,22)/t8-/m1/s1
InChIKeyMSZJTHOVRCRRJK-MRVPVSSYSA-N
XLogP3.53
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.73
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951491
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951639
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8608718
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951598
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951667
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060769
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951597
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951595
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951720
[1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 4-bromobenzoate
CID 46619659
7-chloro-N-(2-fluoro-4-methylphenyl)-1,3-benzodioxole-5-carboxamide
CID 26700464
[(2S)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951461

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 8951554) is [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate is C[C@@H](OC(=O)c1cc(Cl)c2c(c1)OCO2)C(=O)Nc1ccc(F)cc1F.
What is the InChIKey of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is MSZJTHOVRCRRJK-MRVPVSSYSA-N. The full InChI is InChI=1S/C17H12ClF2NO5/c1-8(16(22)21-13-3-2-10(19)6-12(13)20)26-17(23)9-4-11(18)15-14(5-9)24-7-25-15/h2-6,8H,7H2,1H3,(H,21,22)/t8-/m1/s1.
What are the key properties of [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 383.73 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8951554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).