methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate

C16H21NO5 — CID 94831277

IUPACmethyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)OC
InChIInChI=1S/C16H21NO5/c1-4-10(2)14(16(19)20-3)17-15(18)11-5-6-12-13(9-11)22-8-7-21-12/h5-6,9-10,14H,4,7-8H2,1-3H3,(H,17,18)/t10-,14+/m1/s1
InChIKeyNDGKPSUVTGIKSA-YGRLFVJLSA-N
MW307.35 g/mol
LogP1.78
Rot. Bonds5

About methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate

methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate (PubChem CID 94831277) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
PubChem CID94831277
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namemethyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)OC
InChIInChI=1S/C16H21NO5/c1-4-10(2)14(16(19)20-3)17-15(18)11-5-6-12-13(9-11)22-8-7-21-12/h5-6,9-10,14H,4,7-8H2,1-3H3,(H,17,18)/t10-,14+/m1/s1
InChIKeyNDGKPSUVTGIKSA-YGRLFVJLSA-N
XLogP1.78
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate
CID 95296407
methyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)-3-methylpentanoate
CID 71902431
(2S)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoic acid
CID 61173425
methyl (2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 113257882
methyl (2R,3S)-3-methyl-2-(naphthalene-2-carbonylamino)pentanoate
CID 9245605
ethyl 2-(3,4-dihydro-2H-1,5-benzodioxepine-7-carbonylamino)propanoate
CID 61342767
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoic acid
CID 7175693
methyl (2R,3R)-2-(1H-indole-6-carbonylamino)-3-methylpentanoate
CID 95357359
methyl (2S,3S)-2-benzamido-3-methylpentanoate
CID 13148833
methyl (2S)-2-[(4-bromo-3-methoxybenzoyl)amino]-3-methylpentanoate
CID 59949573
(2R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)propanoate
CID 7175692
N-[(2S)-3,3-dimethylbutan-2-yl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 27233135

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate (CID 94831277) is methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)c1ccc2c(c1)OCCO2)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate?
The InChIKey is NDGKPSUVTGIKSA-YGRLFVJLSA-N. The full InChI is InChI=1S/C16H21NO5/c1-4-10(2)14(16(19)20-3)17-15(18)11-5-6-12-13(9-11)22-8-7-21-12/h5-6,9-10,14H,4,7-8H2,1-3H3,(H,17,18)/t10-,14+/m1/s1.
What are the key properties of methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate?
methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate has a molecular weight of 307.35 g/mol, XLogP of 1.78, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)-3-methylpentanoate is sourced from PubChem (CID 94831277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).