methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate

C12H22N2O5S — CID 115971403

IUPACmethyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H22N2O5S/c1-19-12(16)11-8-10(15)9-14(11)20(17,18)13-6-4-2-3-5-7-13/h10-11,15H,2-9H2,1H3
InChIKeyVMVOKVFTOOMONS-UHFFFAOYSA-N
MW306.38 g/mol
LogP-0.28
Rot. Bonds3

About methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate

methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate (PubChem CID 115971403) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
PubChem CID115971403
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Namemethyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(O)CN1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C12H22N2O5S/c1-19-12(16)11-8-10(15)9-14(11)20(17,18)13-6-4-2-3-5-7-13/h10-11,15H,2-9H2,1H3
InChIKeyVMVOKVFTOOMONS-UHFFFAOYSA-N
XLogP-0.28
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2R)-1-pyrrolidin-1-ylsulfonylpiperidine-2-carboxylate
CID 79830606
methyl 4-hydroxy-1-propan-2-ylsulfonylpyrrolidine-2-carboxylate
CID 112632626
methyl 4-(azepan-1-ylsulfonyl)morpholine-3-carboxylate
CID 115672152
methyl 4-hydroxy-1-(methylsulfonylmethylsulfonyl)pyrrolidine-2-carboxylate
CID 112632641
methyl 1-(cyclopropylsulfamoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 114811635
methyl 1-butylsulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 112632656
methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
CID 79033124
methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate
CID 57416008
(2S,4S)-4-hydroxy-1-(4-methylpiperidin-1-yl)sulfonylpyrrolidine-2-carboxylic acid
CID 64714429
methyl (2R)-1-(3-methylpiperidin-1-yl)sulfonylpiperidine-2-carboxylate
CID 79829978
(2S,4R)-4-hydroxy-1-morpholin-4-ylsulfonylpyrrolidine-2-carboxylic acid
CID 28783706
methyl 1-(4-methylpiperidin-1-yl)sulfonylpyrrolidine-2-carboxylate
CID 43423409

Frequently Asked Questions

What is the IUPAC name of methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate (CID 115971403) is methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate is COC(=O)C1CC(O)CN1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate?
The InChIKey is VMVOKVFTOOMONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O5S/c1-19-12(16)11-8-10(15)9-14(11)20(17,18)13-6-4-2-3-5-7-13/h10-11,15H,2-9H2,1H3.
What are the key properties of methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate?
methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate has a molecular weight of 306.38 g/mol, XLogP of -0.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(azepan-1-ylsulfonyl)-4-hydroxypyrrolidine-2-carboxylate is sourced from PubChem (CID 115971403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).