(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide

C21H21NO6 — CID 95166716

IUPAC(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CC(=O)O[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H21NO6/c1-25-15-4-2-3-13(9-15)12-22-21(24)16-11-19(23)28-20(16)14-5-6-17-18(10-14)27-8-7-26-17/h2-6,9-10,16,20H,7-8,11-12H2,1H3,(H,22,24)/t16-,20-/m1/s1
InChIKeyWOFSLLNHGZFPSI-OXQOHEQNSA-N
MW383.40 g/mol
LogP2.39
Rot. Bonds5

About (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide

(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide (PubChem CID 95166716) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide.

Molecular Properties

Compound Name(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide
PubChem CID95166716
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide
SMILESCOc1cccc(CNC(=O)[C@@H]2CC(=O)O[C@@H]2c2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C21H21NO6/c1-25-15-4-2-3-13(9-15)12-22-21(24)16-11-19(23)28-20(16)14-5-6-17-18(10-14)27-8-7-26-17/h2-6,9-10,16,20H,7-8,11-12H2,1H3,(H,22,24)/t16-,20-/m1/s1
InChIKeyWOFSLLNHGZFPSI-OXQOHEQNSA-N
XLogP2.39
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-5-oxooxolane-3-carboxamide
CID 95166692
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-methoxyphenyl)-5-oxooxolane-3-carboxamide
CID 46949162
(2R,3S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-oxooxolane-3-carboxylic acid
CID 95166968
2-[3-[[[(1R,2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]amino]methyl]phenoxy]acetic acid
CID 125131749
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-1,3-oxazole-4-carboxamide
CID 46949198
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
(3S)-6-chloro-N-[(3-methoxyphenyl)methyl]-3,4-dihydro-2H-chromene-3-carboxamide
CID 9088165
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxy-4-pyridinyl)methyl]cyclopropane-1-carboxamide
CID 102554718
4-(ethylamino)-N-[(3-methoxyphenyl)methyl]oxolane-3-carboxamide
CID 66257709
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-(3-methoxyphenyl)acetamide
CID 110787098
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 7944515
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide?
The IUPAC name of (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide (CID 95166716) is (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide.
What is the SMILES notation for (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide?
The canonical SMILES for (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide is COc1cccc(CNC(=O)[C@@H]2CC(=O)O[C@@H]2c2ccc3c(c2)OCCO3)c1.
What is the InChIKey of (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide?
The InChIKey is WOFSLLNHGZFPSI-OXQOHEQNSA-N. The full InChI is InChI=1S/C21H21NO6/c1-25-15-4-2-3-13(9-15)12-22-21(24)16-11-19(23)28-20(16)14-5-6-17-18(10-14)27-8-7-26-17/h2-6,9-10,16,20H,7-8,11-12H2,1H3,(H,22,24)/t16-,20-/m1/s1.
What are the key properties of (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide?
(2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide has a molecular weight of 383.40 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(3-methoxyphenyl)methyl]-5-oxooxolane-3-carboxamide is sourced from PubChem (CID 95166716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).