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

C14H19NO3 — CID 956466

IUPAC(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC[C@H](C)NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C14H19NO3/c1-3-6-10(2)15-14(16)13-9-17-11-7-4-5-8-12(11)18-13/h4-5,7-8,10,13H,3,6,9H2,1-2H3,(H,15,16)/t10-,13-/m0/s1
InChIKeyJWRKAQPOAMYJPL-GWCFXTLKSA-N
MW249.31 g/mol
LogP2.13
Rot. Bonds4

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

(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 956466) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is (3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID956466
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCC[C@H](C)NC(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C14H19NO3/c1-3-6-10(2)15-14(16)13-9-17-11-7-4-5-8-12(11)18-13/h4-5,7-8,10,13H,3,6,9H2,1-2H3,(H,15,16)/t10-,13-/m0/s1
InChIKeyJWRKAQPOAMYJPL-GWCFXTLKSA-N
XLogP2.13
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-N-[(2S)-4-hydroxybutan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 97019657
N-(4-aminobutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 62092392
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-(1-aminopentan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 65190921
N-(1-cyanobutyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 61119697
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
(2R)-4-methylsulfonyl-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 94008883
N-(4-hydroxy-3-methylsulfanylbutan-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 103798757
(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)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 956466) is (3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCC[C@H](C)NC(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is JWRKAQPOAMYJPL-GWCFXTLKSA-N. The full InChI is InChI=1S/C14H19NO3/c1-3-6-10(2)15-14(16)13-9-17-11-7-4-5-8-12(11)18-13/h4-5,7-8,10,13H,3,6,9H2,1-2H3,(H,15,16)/t10-,13-/m0/s1.
What are the key properties of (3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 249.31 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(2S)-pentan-2-yl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 956466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).