[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

C18H16ClNO5 — CID 7706247

IUPAC[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO5/c1-11(12-2-5-14(19)6-3-12)20-17(21)9-23-18(22)13-4-7-15-16(8-13)25-10-24-15/h2-8,11H,9-10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyGEQFTXRGVVICBS-NSHDSACASA-N
MW361.78 g/mol
LogP3.10
Rot. Bonds5

About [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 7706247) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
PubChem CID7706247
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
SMILESC[C@H](NC(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClNO5/c1-11(12-2-5-14(19)6-3-12)20-17(21)9-23-18(22)13-4-7-15-16(8-13)25-10-24-15/h2-8,11H,9-10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyGEQFTXRGVVICBS-NSHDSACASA-N
XLogP3.10
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-oxo-2-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethylamino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 18196903
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472163
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,4-diethoxybenzoate
CID 8708153
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841864
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7752578
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556650
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775944
[2-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3,5-dimethoxybenzoate
CID 8529453
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7194364

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate (CID 7706247) is [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is C[C@H](NC(=O)COC(=O)c1ccc2c(c1)OCO2)c1ccc(Cl)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is GEQFTXRGVVICBS-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-11(12-2-5-14(19)6-3-12)20-17(21)9-23-18(22)13-4-7-15-16(8-13)25-10-24-15/h2-8,11H,9-10H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate?
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 361.78 g/mol, XLogP of 3.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 7706247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).