(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H15NO5 — CID 93235059

IUPAC(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO5/c1-10-16(23-14-5-3-2-4-13(14)22-10)17(19)18-11-6-7-12-15(8-11)21-9-20-12/h2-8,10,16H,9H2,1H3,(H,18,19)/t10-,16-/m0/s1
InChIKeyRDANHSZFKONERP-QFYYESIMSA-N
MW313.31 g/mol
LogP2.58
Rot. Bonds2

About (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 93235059) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID93235059
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO5/c1-10-16(23-14-5-3-2-4-13(14)22-10)17(19)18-11-6-7-12-15(8-11)21-9-20-12/h2-8,10,16H,9H2,1H3,(H,18,19)/t10-,16-/m0/s1
InChIKeyRDANHSZFKONERP-QFYYESIMSA-N
XLogP2.58
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117101
(2S,3R)-N-(3-chlorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7393448
N-(4-methoxyphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2902385
N-(4-ethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18142469
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46671006
N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43055026
2-[[3-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]phenyl]methylsulfanyl]acetic acid
CID 119240871
N-[3-(cyclopropylsulfamoyl)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51296179
ethyl 4-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 1147518
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46665709
N-[3-benzyl-4-(difluoromethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18274238
N-(1,3-benzodioxol-5-yl)-2-(2-ethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 5017270

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 93235059) is (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is RDANHSZFKONERP-QFYYESIMSA-N. The full InChI is InChI=1S/C17H15NO5/c1-10-16(23-14-5-3-2-4-13(14)22-10)17(19)18-11-6-7-12-15(8-11)21-9-20-12/h2-8,10,16H,9H2,1H3,(H,18,19)/t10-,16-/m0/s1.
What are the key properties of (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 313.31 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-(1,3-benzodioxol-5-yl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 93235059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).