(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C13H17NO4 — CID 97019657

IUPAC(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H](CCO)NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C13H17NO4/c1-9(6-7-15)14-13(16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12,15H,6-8H2,1H3,(H,14,16)/t9-,12-/m0/s1
InChIKeyAWQUDLKPGFAWRF-CABZTGNLSA-N
MW251.28 g/mol
LogP0.71
Rot. Bonds4

About (3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 97019657) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is (3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID97019657
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESC[C@@H](CCO)NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C13H17NO4/c1-9(6-7-15)14-13(16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12,15H,6-8H2,1H3,(H,14,16)/t9-,12-/m0/s1
InChIKeyAWQUDLKPGFAWRF-CABZTGNLSA-N
XLogP0.71
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 956466
N-(4-bromobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83178665
N-(4-chlorobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 83180654
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103798757
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
N-[1-(4-methoxyphenoxy)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 132652408
N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65031834
N-(1-aminopentan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65190921
N-(4-hydroxybutan-2-yl)-3,4-dihydro-2H-chromene-3-carboxamide
CID 81042134
(3S)-N-(dicyclopropylmethyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30544549

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 97019657) is (3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is C[C@@H](CCO)NC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is AWQUDLKPGFAWRF-CABZTGNLSA-N. The full InChI is InChI=1S/C13H17NO4/c1-9(6-7-15)14-13(16)12-8-17-10-4-2-3-5-11(10)18-12/h2-5,9,12,15H,6-8H2,1H3,(H,14,16)/t9-,12-/m0/s1.
What are the key properties of (3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 251.28 g/mol, XLogP of 0.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 97019657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).