methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate

C16H22N2O6S — CID 133121013

IUPACmethyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1S(=O)(=O)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C16H22N2O6S/c1-17-7-8-24-15-10-12(3-4-13(15)17)25(21,22)18-6-5-11(19)9-14(18)16(20)23-2/h3-4,10-11,14,19H,5-9H2,1-2H3/t11-,14+/m1/s1
InChIKeyQGSJFSRJTLNYKQ-RISCZKNCSA-N
MW370.43 g/mol
LogP0.20
Rot. Bonds3

About methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate

methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate (PubChem CID 133121013) has the molecular formula C16H22N2O6S and a molecular weight of 370.43 g/mol. Its IUPAC name is methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate
PubChem CID133121013
Molecular FormulaC16H22N2O6S
Molecular Weight370.43 g/mol
Exact Mass370.12
IUPAC Namemethyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1S(=O)(=O)c1ccc2c(c1)OCCN2C
InChIInChI=1S/C16H22N2O6S/c1-17-7-8-24-15-10-12(3-4-13(15)17)25(21,22)18-6-5-11(19)9-14(18)16(20)23-2/h3-4,10-11,14,19H,5-9H2,1-2H3/t11-,14+/m1/s1
InChIKeyQGSJFSRJTLNYKQ-RISCZKNCSA-N
XLogP0.20
TPSA96.38 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.43
LogP ≤ 50.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (2S,4R)-1-methyl-4-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonylamino]pyrrolidine-2-carboxylate
CID 50958146
4-methyl-7-piperidin-1-ylsulfonyl-2,3-dihydro-1,4-benzoxazine
CID 141196357
N-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]cyclopentanecarboxamide
CID 140520706
N-[(1R,2R)-2-hydroxycyclopentyl]-4-methyl-2,3-dihydro-1,4-benzoxazine-7-sulfonamide
CID 69448838
methyl 1-[2-[(2S,4R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 40785750
7-[(2S)-2-(4-fluorophenyl)pyrrolidin-1-yl]sulfonyl-4-methyl-2,3-dihydro-1,4-benzoxazine
CID 7210577
N-(cyclopropylmethyl)-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-3-carboxamide
CID 58702059
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl (2R,4R)-4-hydroxy-1-naphthalen-2-ylsulfonylpyrrolidine-2-carboxylate
CID 7987004
methyl (2R)-4-hydroxy-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 54043412
(2-amino-2-oxoethyl) (2R,4S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
CID 2105454
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-methoxy-N-methylpyrrolidine-2-carboxamide
CID 51716492

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate (CID 133121013) is methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](O)CCN1S(=O)(=O)c1ccc2c(c1)OCCN2C.
What is the InChIKey of methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate?
The InChIKey is QGSJFSRJTLNYKQ-RISCZKNCSA-N. The full InChI is InChI=1S/C16H22N2O6S/c1-17-7-8-24-15-10-12(3-4-13(15)17)25(21,22)18-6-5-11(19)9-14(18)16(20)23-2/h3-4,10-11,14,19H,5-9H2,1-2H3/t11-,14+/m1/s1.
What are the key properties of methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate?
methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate has a molecular weight of 370.43 g/mol, XLogP of 0.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-hydroxy-1-[(4-methyl-2,3-dihydro-1,4-benzoxazin-7-yl)sulfonyl]piperidine-2-carboxylate is sourced from PubChem (CID 133121013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).