(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide

C17H23NO5S — CID 39996519

IUPAC(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23NO5S/c1-11(2)16(18-17(19)13-5-8-24(20,21)10-13)12-3-4-14-15(9-12)23-7-6-22-14/h3-4,9,11,13,16H,5-8,10H2,1-2H3,(H,18,19)/t13-,16-/m0/s1
InChIKeyVOJRFVPMQOTHLL-BBRMVZONSA-N
MW353.44 g/mol
LogP1.71
Rot. Bonds4

About (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide

(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide (PubChem CID 39996519) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide
PubChem CID39996519
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Name(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide
SMILESCC(C)[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCCO2
InChIInChI=1S/C17H23NO5S/c1-11(2)16(18-17(19)13-5-8-24(20,21)10-13)12-3-4-14-15(9-12)23-7-6-22-14/h3-4,9,11,13,16H,5-8,10H2,1-2H3,(H,18,19)/t13-,16-/m0/s1
InChIKeyVOJRFVPMQOTHLL-BBRMVZONSA-N
XLogP1.71
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119691916
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-[(1,1-dioxothiolan-3-yl)-methylamino]acetamide
CID 17434804
1-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-[(3S)-1,1-dioxothiolan-3-yl]urea
CID 94017297
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]bicyclo[1.1.0]butane-1-carboxamide
CID 166427422
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxamide
CID 16563782
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 24535126
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-pyrrolidin-1-ylpiperidine-1-carboxamide
CID 87000329
3-(cyclopropanecarbonylamino)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]benzamide
CID 55387788
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-4-methylbenzamide
CID 18198331
N-[2-[[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 25478783
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-3,5-difluorobenzamide
CID 9193516
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 16563770

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide?
The IUPAC name of (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide (CID 39996519) is (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide.
What is the SMILES notation for (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide?
The canonical SMILES for (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide is CC(C)[C@H](NC(=O)[C@H]1CCS(=O)(=O)C1)c1ccc2c(c1)OCCO2.
What is the InChIKey of (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide?
The InChIKey is VOJRFVPMQOTHLL-BBRMVZONSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-11(2)16(18-17(19)13-5-8-24(20,21)10-13)12-3-4-14-15(9-12)23-7-6-22-14/h3-4,9,11,13,16H,5-8,10H2,1-2H3,(H,18,19)/t13-,16-/m0/s1.
What are the key properties of (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide?
(3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide has a molecular weight of 353.44 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-1,1-dioxothiolane-3-carboxamide is sourced from PubChem (CID 39996519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).