[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate

C17H13ClFNO5 — CID 8951491

IUPAC[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)c2c(c1)OCO2)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H13ClFNO5/c1-9(16(21)20-12-4-2-3-11(19)7-12)25-17(22)10-5-13(18)15-14(6-10)23-8-24-15/h2-7,9H,8H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyYEWDPCPIGZJIHS-VIFPVBQESA-N
MW365.74 g/mol
LogP3.39
Rot. Bonds4

About [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate

[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 8951491) has the molecular formula C17H13ClFNO5 and a molecular weight of 365.74 g/mol. Its IUPAC name is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID8951491
Molecular FormulaC17H13ClFNO5
Molecular Weight365.74 g/mol
Exact Mass365.05
IUPAC Name[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESC[C@H](OC(=O)c1cc(Cl)c2c(c1)OCO2)C(=O)Nc1cccc(F)c1
InChIInChI=1S/C17H13ClFNO5/c1-9(16(21)20-12-4-2-3-11(19)7-12)25-17(22)10-5-13(18)15-14(6-10)23-8-24-15/h2-7,9H,8H2,1H3,(H,20,21)/t9-/m0/s1
InChIKeyYEWDPCPIGZJIHS-VIFPVBQESA-N
XLogP3.39
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.74
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 46629233
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951554
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951598
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951639
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060769
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 2556451
[1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 43026934
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951667
[(2S)-1-(furan-2-ylmethylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 31672186
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951597
[1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-chloroquinoline-6-carboxylate
CID 55730301
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 46625495

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 8951491) is [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate is C[C@H](OC(=O)c1cc(Cl)c2c(c1)OCO2)C(=O)Nc1cccc(F)c1.
What is the InChIKey of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is YEWDPCPIGZJIHS-VIFPVBQESA-N. The full InChI is InChI=1S/C17H13ClFNO5/c1-9(16(21)20-12-4-2-3-11(19)7-12)25-17(22)10-5-13(18)15-14(6-10)23-8-24-15/h2-7,9H,8H2,1H3,(H,20,21)/t9-/m0/s1.
What are the key properties of [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 365.74 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8951491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).