(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid

C14H19NO5S — CID 54551842

IUPAC(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
SMILESO=C(OCc1ccccc1)N1CCCC(CS(=O)(=O)O)C1
InChIInChI=1S/C14H19NO5S/c16-14(20-10-12-5-2-1-3-6-12)15-8-4-7-13(9-15)11-21(17,18)19/h1-3,5-6,13H,4,7-11H2,(H,17,18,19)
InChIKeyZKLDDNLNCMWGOB-UHFFFAOYSA-N
MW313.37 g/mol
LogP1.92
Rot. Bonds4

About (1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid

(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid (PubChem CID 54551842) has the molecular formula C14H19NO5S and a molecular weight of 313.37 g/mol. Its IUPAC name is (1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid.

Molecular Properties

Compound Name(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
PubChem CID54551842
Molecular FormulaC14H19NO5S
Molecular Weight313.37 g/mol
Exact Mass313.10
IUPAC Name(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
SMILESO=C(OCc1ccccc1)N1CCCC(CS(=O)(=O)O)C1
InChIInChI=1S/C14H19NO5S/c16-14(20-10-12-5-2-1-3-6-12)15-8-4-7-13(9-15)11-21(17,18)19/h1-3,5-6,13H,4,7-11H2,(H,17,18,19)
InChIKeyZKLDDNLNCMWGOB-UHFFFAOYSA-N
XLogP1.92
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701
benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate
CID 97170477
benzyl 3-(ethenoxymethyl)piperidine-1-carboxylate
CID 118182040
benzyl 3-fluorosulfonylpiperidine-1-carboxylate
CID 131423569
benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate
CID 98124423
benzyl (3R)-3-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552603
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
CID 71648887
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799

Frequently Asked Questions

What is the IUPAC name of (1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid?
The IUPAC name of (1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid (CID 54551842) is (1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid.
What is the SMILES notation for (1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid?
The canonical SMILES for (1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid is O=C(OCc1ccccc1)N1CCCC(CS(=O)(=O)O)C1.
What is the InChIKey of (1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid?
The InChIKey is ZKLDDNLNCMWGOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5S/c16-14(20-10-12-5-2-1-3-6-12)15-8-4-7-13(9-15)11-21(17,18)19/h1-3,5-6,13H,4,7-11H2,(H,17,18,19).
What are the key properties of (1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid?
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid has a molecular weight of 313.37 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid is sourced from PubChem (CID 54551842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).