N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide

C18H25N3O6 — CID 96521481

IUPACN-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide
SMILESC[C@H](O)[C@@H](NC(=O)C(C)(C)C)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H25N3O6/c1-10(22)14(19-17(25)18(2,3)4)16(24)21-20-15(23)13-9-26-11-7-5-6-8-12(11)27-13/h5-8,10,13-14,22H,9H2,1-4H3,(H,19,25)(H,20,23)(H,21,24)/t10-,13-,14+/m0/s1
InChIKeyYQWGMQJYZOGAOR-LEWSCRJBSA-N
MW379.41 g/mol
LogP-0.11
Rot. Bonds4

About N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide

N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide (PubChem CID 96521481) has the molecular formula C18H25N3O6 and a molecular weight of 379.41 g/mol. Its IUPAC name is N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide
PubChem CID96521481
Molecular FormulaC18H25N3O6
Molecular Weight379.41 g/mol
Exact Mass379.17
IUPAC NameN-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide
SMILESC[C@H](O)[C@@H](NC(=O)C(C)(C)C)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C18H25N3O6/c1-10(22)14(19-17(25)18(2,3)4)16(24)21-20-15(23)13-9-26-11-7-5-6-8-12(11)27-13/h5-8,10,13-14,22H,9H2,1-4H3,(H,19,25)(H,20,23)(H,21,24)/t10-,13-,14+/m0/s1
InChIKeyYQWGMQJYZOGAOR-LEWSCRJBSA-N
XLogP-0.11
TPSA125.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 5-0.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(2S)-1-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-methyl-1-oxobutan-2-yl]urea
CID 7999028
(3R)-N'-(2-ethylbutanoyl)-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 51968519
(3S)-N'-[(2R)-2-(2-fluorophenoxy)propanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 7761030
(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)urea
CID 60704410
(3S)-N'-prop-1-en-2-yl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 2367871
N'-[2-(2-fluorophenyl)-2-methylpropanoyl]-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 60616476
N-but-3-yn-2-yl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114390057
N-(1-bromo-3-methylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 114316233
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
(3R)-N-[(1R)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759847
(3R)-N-[(1S)-1-(2-bromophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8759845

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide (CID 96521481) is N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide is C[C@H](O)[C@@H](NC(=O)C(C)(C)C)C(=O)NNC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide?
The InChIKey is YQWGMQJYZOGAOR-LEWSCRJBSA-N. The full InChI is InChI=1S/C18H25N3O6/c1-10(22)14(19-17(25)18(2,3)4)16(24)21-20-15(23)13-9-26-11-7-5-6-8-12(11)27-13/h5-8,10,13-14,22H,9H2,1-4H3,(H,19,25)(H,20,23)(H,21,24)/t10-,13-,14+/m0/s1.
What are the key properties of N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide?
N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide has a molecular weight of 379.41 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S)-1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-3-hydroxy-1-oxobutan-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 96521481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).