2-methoxycarbonylpiperidine-1-sulfinic acid

C7H13NO4S — CID 163587871

IUPAC2-methoxycarbonylpiperidine-1-sulfinic acid
SMILESCOC(=O)C1CCCCN1S(=O)O
InChIInChI=1S/C7H13NO4S/c1-12-7(9)6-4-2-3-5-8(6)13(10)11/h6H,2-5H2,1H3,(H,10,11)
InChIKeyFAOPQXJYCZQMBW-UHFFFAOYSA-N
MW207.25 g/mol
LogP0.15
Rot. Bonds2

About 2-methoxycarbonylpiperidine-1-sulfinic acid

2-methoxycarbonylpiperidine-1-sulfinic acid (PubChem CID 163587871) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-methoxycarbonylpiperidine-1-sulfinic acid.

Molecular Properties

Compound Name2-methoxycarbonylpiperidine-1-sulfinic acid
PubChem CID163587871
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-methoxycarbonylpiperidine-1-sulfinic acid
SMILESCOC(=O)C1CCCCN1S(=O)O
InChIInChI=1S/C7H13NO4S/c1-12-7(9)6-4-2-3-5-8(6)13(10)11/h6H,2-5H2,1H3,(H,10,11)
InChIKeyFAOPQXJYCZQMBW-UHFFFAOYSA-N
XLogP0.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

methyl (2R)-1-aminopiperidine-2-carboxylate
CID 90433668
methyl (2R)-1-(cyclopentanecarbonyl)piperidine-2-carboxylate
CID 79833170
methyl (2R)-1-(cyclopropanecarbonyl)piperidine-2-carboxylate
CID 79833593
methyl 1-cyclopropylsulfonylpiperidine-2-carboxylate
CID 79033025
methyl 1-methylpyrrolidine-2-carboxylate
CID 529062
methyl (2S)-1-hydroxypyrrolidine-2-carboxylate
CID 11240554
methyl 1-[2-(azetidin-1-yl)-2-oxoethyl]piperidine-2-carboxylate
CID 115280662
methyl (2R)-1-(2-bromoprop-2-enyl)piperidine-2-carboxylate
CID 115371331
methyl (2R)-1-pyrrolidin-1-ylsulfonylpiperidine-2-carboxylate
CID 79830606
methyl 1-(2,2-difluoroacetyl)piperidine-2-carboxylate
CID 103514360
cyclopentanecarboxylic acid;methyl (2R)-1-methylpyrrolidine-2-carboxylate
CID 165072023
methyl (2R)-1-(2-fluoroethyl)piperidine-2-carboxylate
CID 80602594

Frequently Asked Questions

What is the IUPAC name of 2-methoxycarbonylpiperidine-1-sulfinic acid?
The IUPAC name of 2-methoxycarbonylpiperidine-1-sulfinic acid (CID 163587871) is 2-methoxycarbonylpiperidine-1-sulfinic acid.
What is the SMILES notation for 2-methoxycarbonylpiperidine-1-sulfinic acid?
The canonical SMILES for 2-methoxycarbonylpiperidine-1-sulfinic acid is COC(=O)C1CCCCN1S(=O)O.
What is the InChIKey of 2-methoxycarbonylpiperidine-1-sulfinic acid?
The InChIKey is FAOPQXJYCZQMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-12-7(9)6-4-2-3-5-8(6)13(10)11/h6H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-methoxycarbonylpiperidine-1-sulfinic acid?
2-methoxycarbonylpiperidine-1-sulfinic acid has a molecular weight of 207.25 g/mol, XLogP of 0.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxycarbonylpiperidine-1-sulfinic acid is sourced from PubChem (CID 163587871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).