[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate

C20H18N2O7 — CID 9381673

IUPAC[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1COc2ccccc2C1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O7/c23-18(22-20(25)21-14-5-6-16-17(8-14)29-11-28-16)10-27-19(24)13-7-12-3-1-2-4-15(12)26-9-13/h1-6,8,13H,7,9-11H2,(H2,21,22,23,25)/t13-/m0/s1
InChIKeyKEUDRMOMCVGGQV-ZDUSSCGKSA-N
MW398.37 g/mol
LogP1.86
Rot. Bonds4

About [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate

[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 9381673) has the molecular formula C20H18N2O7 and a molecular weight of 398.37 g/mol. Its IUPAC name is [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID9381673
Molecular FormulaC20H18N2O7
Molecular Weight398.37 g/mol
Exact Mass398.11
IUPAC Name[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate
SMILESO=C(COC(=O)[C@@H]1COc2ccccc2C1)NC(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O7/c23-18(22-20(25)21-14-5-6-16-17(8-14)29-11-28-16)10-27-19(24)13-7-12-3-1-2-4-15(12)26-9-13/h1-6,8,13H,7,9-11H2,(H2,21,22,23,25)/t13-/m0/s1
InChIKeyKEUDRMOMCVGGQV-ZDUSSCGKSA-N
XLogP1.86
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-(4-butoxycarbonylanilino)-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638835
(2-benzamido-2-oxoethyl) 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420732
[2-(3-fluoroanilino)-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642245
[2-oxo-2-[(1-phenylcyclobutyl)amino]ethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 94870978
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3R)-3,4-dihydro-2H-chromene-3-carboxylate
CID 9381686
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 2-(2-oxo-1,3-benzoxazol-3-yl)acetate
CID 41382461
N-(1,3-benzodioxol-5-ylcarbamoyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 9248269
[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639086
[2-(furan-2-carbonylamino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55460233
[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] 2-hydroxy-3-methoxybenzoate
CID 18099716
propyl 3,4-dihydro-2H-chromene-3-carboxylate
CID 60731106
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] (1S)-cyclohex-3-ene-1-carboxylate
CID 7932098

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate (CID 9381673) is [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate is O=C(COC(=O)[C@@H]1COc2ccccc2C1)NC(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is KEUDRMOMCVGGQV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H18N2O7/c23-18(22-20(25)21-14-5-6-16-17(8-14)29-11-28-16)10-27-19(24)13-7-12-3-1-2-4-15(12)26-9-13/h1-6,8,13H,7,9-11H2,(H2,21,22,23,25)/t13-/m0/s1.
What are the key properties of [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate?
[2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 398.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzodioxol-5-ylcarbamoylamino)-2-oxoethyl] (3S)-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 9381673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).