[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate

C18H16ClNO5 — CID 7775944

IUPAC[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClNO5/c1-11(12-6-7-15-16(8-12)25-10-24-15)20-17(21)9-23-18(22)13-4-2-3-5-14(13)19/h2-8,11H,9-10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyCCFZNTGMLCGNND-NSHDSACASA-N
MW361.78 g/mol
LogP3.10
Rot. Bonds5

About [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate

[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate (PubChem CID 7775944) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
PubChem CID7775944
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Name[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
SMILESC[C@H](NC(=O)COC(=O)c1ccccc1Cl)c1ccc2c(c1)OCO2
InChIInChI=1S/C18H16ClNO5/c1-11(12-6-7-15-16(8-12)25-10-24-15)20-17(21)9-23-18(22)13-4-2-3-5-14(13)19/h2-8,11H,9-10H2,1H3,(H,20,21)/t11-/m0/s1
InChIKeyCCFZNTGMLCGNND-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-[[(1R)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-phenylbenzoate
CID 7554668
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 7725533
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 16523264
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 1-methylindole-3-carboxylate
CID 8817273
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2,5-dimethylbenzoate
CID 16523677
[2-[1-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 16529665
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate
CID 7775527
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569452
N-[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]-2-methoxyacetamide
CID 35079410
[2-[[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]amino]-2-oxoethyl] 2-methylsulfonylbenzoate
CID 9459171
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] (2S)-2-(4-chlorophenyl)-3-methylbutanoate
CID 7133453

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate?
The IUPAC name of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate (CID 7775944) is [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate.
What is the SMILES notation for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate?
The canonical SMILES for [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate is C[C@H](NC(=O)COC(=O)c1ccccc1Cl)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate?
The InChIKey is CCFZNTGMLCGNND-NSHDSACASA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-11(12-6-7-15-16(8-12)25-10-24-15)20-17(21)9-23-18(22)13-4-2-3-5-14(13)19/h2-8,11H,9-10H2,1H3,(H,20,21)/t11-/m0/s1.
What are the key properties of [2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate?
[2-[[(1S)-1-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate 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-(1,3-benzodioxol-5-yl)ethyl]amino]-2-oxoethyl] 2-chlorobenzoate is sourced from PubChem (CID 7775944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).