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

C19H18ClNO5 — CID 7862192

IUPAC[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1Cl
InChIInChI=1S/C19H18ClNO5/c1-12(13-6-2-3-7-14(13)20)21-18(22)11-25-19(23)17-10-24-15-8-4-5-9-16(15)26-17/h2-9,12,17H,10-11H2,1H3,(H,21,22)/t12-,17-/m0/s1
InChIKeyCNJHWIKEHFPQDX-SJCJKPOMSA-N
MW375.81 g/mol
LogP2.90
Rot. Bonds5

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

[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 7862192) has the molecular formula C19H18ClNO5 and a molecular weight of 375.81 g/mol. Its IUPAC name is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID7862192
Molecular FormulaC19H18ClNO5
Molecular Weight375.81 g/mol
Exact Mass375.09
IUPAC Name[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@H](NC(=O)COC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1Cl
InChIInChI=1S/C19H18ClNO5/c1-12(13-6-2-3-7-14(13)20)21-18(22)11-25-19(23)17-10-24-15-8-4-5-9-16(15)26-17/h2-9,12,17H,10-11H2,1H3,(H,21,22)/t12-,17-/m0/s1
InChIKeyCNJHWIKEHFPQDX-SJCJKPOMSA-N
XLogP2.90
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[1-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317863
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406836
[2-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406976
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406977
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861441
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317684
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2436876
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406918
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
[2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4676476
[2-(cyclopropylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7918950

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 7862192) is [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is C[C@H](NC(=O)COC(=O)[C@@H]1COc2ccccc2O1)c1ccccc1Cl.
What is the InChIKey of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is CNJHWIKEHFPQDX-SJCJKPOMSA-N. The full InChI is InChI=1S/C19H18ClNO5/c1-12(13-6-2-3-7-14(13)20)21-18(22)11-25-19(23)17-10-24-15-8-4-5-9-16(15)26-17/h2-9,12,17H,10-11H2,1H3,(H,21,22)/t12-,17-/m0/s1.
What are the key properties of [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 375.81 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 7862192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).