(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate

C14H16NO6S- — CID 7130575

IUPAC(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate
SMILESO=C([O-])[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H17NO6S/c16-14(17)10-2-1-5-15(9-10)22(18,19)11-3-4-12-13(8-11)21-7-6-20-12/h3-4,8,10H,1-2,5-7,9H2,(H,16,17)/p-1/t10-/m1/s1
InChIKeyBKPCOQMPWWDFIH-SNVBAGLBSA-M
MW326.35 g/mol
LogP-0.39
Rot. Bonds3

About (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate (PubChem CID 7130575) has the molecular formula C14H16NO6S- and a molecular weight of 326.35 g/mol. Its IUPAC name is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate
PubChem CID7130575
Molecular FormulaC14H16NO6S-
Molecular Weight326.35 g/mol
Exact Mass326.07
IUPAC Name(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate
SMILESO=C([O-])[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1
InChIInChI=1S/C14H17NO6S/c16-14(17)10-2-1-5-15(9-10)22(18,19)11-3-4-12-13(8-11)21-7-6-20-12/h3-4,8,10H,1-2,5-7,9H2,(H,16,17)/p-1/t10-/m1/s1
InChIKeyBKPCOQMPWWDFIH-SNVBAGLBSA-M
XLogP-0.39
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)piperidin-3-ol
CID 43394271
(3S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-naphthalen-2-ylsulfonylpiperidine-3-carboxamide
CID 27151827
(4aS,8aS)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926564
(3S)-1-(4-aminophenyl)sulfonylpiperidine-3-carboxylate
CID 6951914
[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-4-yl]-piperidin-1-ylmethanone
CID 26500531
1-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidin-3-yl]-N-methylmethanamine;hydrochloride
CID 119961182
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 3937538
2-[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidin-3-yl]ethanol
CID 115744951
(3S)-1-(3-nitrophenyl)sulfonylpiperidine-3-carboxylate
CID 7058472
N-[2-(cyclohexanecarbonylamino)ethyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-4-carboxamide
CID 55806478
(3R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonyl)pyrrolidin-3-amine
CID 115301679
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-methylpiperidine
CID 3154533

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate?
The IUPAC name of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate (CID 7130575) is (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate.
What is the SMILES notation for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate?
The canonical SMILES for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate is O=C([O-])[C@@H]1CCCN(S(=O)(=O)c2ccc3c(c2)OCCO3)C1.
What is the InChIKey of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate?
The InChIKey is BKPCOQMPWWDFIH-SNVBAGLBSA-M. The full InChI is InChI=1S/C14H17NO6S/c16-14(17)10-2-1-5-15(9-10)22(18,19)11-3-4-12-13(8-11)21-7-6-20-12/h3-4,8,10H,1-2,5-7,9H2,(H,16,17)/p-1/t10-/m1/s1.
What are the key properties of (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate?
(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate has a molecular weight of 326.35 g/mol, XLogP of -0.39, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperidine-3-carboxylate is sourced from PubChem (CID 7130575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).