benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid

C15H23NO6S — CID 86749923

IUPACbenzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(OCc1ccccc1)N1CCC(CO)CC1
InChIInChI=1S/C14H19NO3.CH4O3S/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13;1-5(2,3)4/h1-5,12,16H,6-11H2;1H3,(H,2,3,4)
InChIKeyACIMRNLBIWJHTA-UHFFFAOYSA-N
MW345.42 g/mol
LogP1.53
Rot. Bonds3

About benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid

benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid (PubChem CID 86749923) has the molecular formula C15H23NO6S and a molecular weight of 345.42 g/mol. Its IUPAC name is benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid.

Molecular Properties

Compound Namebenzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
PubChem CID86749923
Molecular FormulaC15H23NO6S
Molecular Weight345.42 g/mol
Exact Mass345.12
IUPAC Namebenzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid
SMILESCS(=O)(=O)O.O=C(OCc1ccccc1)N1CCC(CO)CC1
InChIInChI=1S/C14H19NO3.CH4O3S/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13;1-5(2,3)4/h1-5,12,16H,6-11H2;1H3,(H,2,3,4)
InChIKeyACIMRNLBIWJHTA-UHFFFAOYSA-N
XLogP1.53
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 4-[(propan-2-ylamino)methyl]piperidine-1-carboxylate
CID 66569243
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-(2-aminoethyl)piperidine-1-carboxylate
CID 22405759
2-methyl-2-[2-(1-phenylmethoxycarbonylpiperidin-4-yl)ethylsulfonyl]propanoic acid
CID 164946185
benzyl 4-(2-benzylsulfonylethyl)piperidine-1-carboxylate
CID 171485073
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
benzyl 4-(2-chloroethyl)piperidine-1-carboxylate
CID 71646574
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(E)-4-hydroxybut-2-enyl]piperidine-1-carboxylate
CID 138977762
benzyl 4-[(cyclohexylamino)methyl]piperidine-1-carboxylate
CID 170459943
benzyl 4-(3-hydrazinyl-3-oxopropyl)piperidine-1-carboxylate
CID 11335745
benzyl 4-[2-(iodomethylsulfonyl)ethyl]piperidine-1-carboxylate
CID 89324891

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid?
The IUPAC name of benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid (CID 86749923) is benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid.
What is the SMILES notation for benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid?
The canonical SMILES for benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid is CS(=O)(=O)O.O=C(OCc1ccccc1)N1CCC(CO)CC1.
What is the InChIKey of benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid?
The InChIKey is ACIMRNLBIWJHTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3.CH4O3S/c16-10-12-6-8-15(9-7-12)14(17)18-11-13-4-2-1-3-5-13;1-5(2,3)4/h1-5,12,16H,6-11H2;1H3,(H,2,3,4).
What are the key properties of benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid?
benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid has a molecular weight of 345.42 g/mol, XLogP of 1.53, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(hydroxymethyl)piperidine-1-carboxylate;methanesulfonic acid is sourced from PubChem (CID 86749923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).