N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide

C19H22N2O7 — CID 6723918

IUPACN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide
SMILESCC1(C)CC(=O)C=C(C(=O)N[C@@H](CO)C(=O)NCc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C19H22N2O7/c1-19(2)7-12(23)6-16(28-19)18(25)21-13(9-22)17(24)20-8-11-3-4-14-15(5-11)27-10-26-14/h3-6,13,22H,7-10H2,1-2H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeyHAAYOMKEWXTQHQ-ZDUSSCGKSA-N
MW390.39 g/mol
LogP0.16
Rot. Bonds6

About N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide

N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide (PubChem CID 6723918) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide
PubChem CID6723918
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC NameN-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide
SMILESCC1(C)CC(=O)C=C(C(=O)N[C@@H](CO)C(=O)NCc2ccc3c(c2)OCO3)O1
InChIInChI=1S/C19H22N2O7/c1-19(2)7-12(23)6-16(28-19)18(25)21-13(9-22)17(24)20-8-11-3-4-14-15(5-11)27-10-26-14/h3-6,13,22H,7-10H2,1-2H3,(H,20,24)(H,21,25)/t13-/m0/s1
InChIKeyHAAYOMKEWXTQHQ-ZDUSSCGKSA-N
XLogP0.16
TPSA123.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 50.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 6724715
N-[1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]quinoline-2-carboxamide
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N-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-(methylamino)propanamide
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(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-chloropropanamide
CID 2435381
(2R)-2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)propanoic acid
CID 908999
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
CID 9036147
2-(1,3-benzodioxol-5-ylmethylcarbamoylamino)butanoic acid
CID 62905415
N-(1,3-benzodioxol-5-ylmethyl)-4-hydroxybutanamide
CID 2810954
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl]piperazin-1-yl]propanamide
CID 30958888
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-1-hydroxybutan-2-yl]oxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide?
The IUPAC name of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide (CID 6723918) is N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide.
What is the SMILES notation for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide?
The canonical SMILES for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide is CC1(C)CC(=O)C=C(C(=O)N[C@@H](CO)C(=O)NCc2ccc3c(c2)OCO3)O1.
What is the InChIKey of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide?
The InChIKey is HAAYOMKEWXTQHQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H22N2O7/c1-19(2)7-12(23)6-16(28-19)18(25)21-13(9-22)17(24)20-8-11-3-4-14-15(5-11)27-10-26-14/h3-6,13,22H,7-10H2,1-2H3,(H,20,24)(H,21,25)/t13-/m0/s1.
What are the key properties of N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide?
N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide has a molecular weight of 390.39 g/mol, XLogP of 0.16, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-3-hydroxy-1-oxopropan-2-yl]-2,2-dimethyl-4-oxo-3H-pyran-6-carboxamide is sourced from PubChem (CID 6723918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).