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

C19H16ClNO6 — CID 8951639

IUPAC[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C19H16ClNO6/c1-10(22)13-5-3-4-6-15(13)21-18(23)11(2)27-19(24)12-7-14(20)17-16(8-12)25-9-26-17/h3-8,11H,9H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyMFTWTLKFTSDIOR-NSHDSACASA-N
MW389.79 g/mol
LogP3.46
Rot. Bonds5

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

[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate (PubChem CID 8951639) has the molecular formula C19H16ClNO6 and a molecular weight of 389.79 g/mol. Its IUPAC name is [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
PubChem CID8951639
Molecular FormulaC19H16ClNO6
Molecular Weight389.79 g/mol
Exact Mass389.07
IUPAC Name[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)c2c(c1)OCO2
InChIInChI=1S/C19H16ClNO6/c1-10(22)13-5-3-4-6-15(13)21-18(23)11(2)27-19(24)12-7-14(20)17-16(8-12)25-9-26-17/h3-8,11H,9H2,1-2H3,(H,21,23)/t11-/m0/s1
InChIKeyMFTWTLKFTSDIOR-NSHDSACASA-N
XLogP3.46
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.79
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 9060769
[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951554
[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951491
[(2S)-1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951667
[(2S)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951598
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 5-chloro-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 8995275
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 41323939
[(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
[(2S)-1-(cycloheptylamino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8951595
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 8608718
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 7-chloro-1,3-benzodioxole-5-carboxylate
CID 29499161

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The IUPAC name of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate (CID 8951639) is [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate is CC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)c1cc(Cl)c2c(c1)OCO2.
What is the InChIKey of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
The InChIKey is MFTWTLKFTSDIOR-NSHDSACASA-N. The full InChI is InChI=1S/C19H16ClNO6/c1-10(22)13-5-3-4-6-15(13)21-18(23)11(2)27-19(24)12-7-14(20)17-16(8-12)25-9-26-17/h3-8,11H,9H2,1-2H3,(H,21,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate?
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate has a molecular weight of 389.79 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 7-chloro-1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 8951639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).