4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate

C13H28N2O3 — CID 139056878

IUPAC4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate
SMILESCC1CCN(C(=O)[O-])CC1.CC1CC[NH2+]CC1.O
InChIInChI=1S/C7H13NO2.C6H13N.H2O/c1-6-2-4-8(5-3-6)7(9)10;1-6-2-4-7-5-3-6;/h6H,2-5H2,1H3,(H,9,10);6-7H,2-5H2,1H3;1H2
InChIKeyMOCAWKUJFYJNCR-UHFFFAOYSA-N
MW260.38 g/mol
LogP-0.78
Rot. Bonds

About 4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate

4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate (PubChem CID 139056878) has the molecular formula C13H28N2O3 and a molecular weight of 260.38 g/mol. Its IUPAC name is 4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate.

Molecular Properties

Compound Name4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate
PubChem CID139056878
Molecular FormulaC13H28N2O3
Molecular Weight260.38 g/mol
Exact Mass260.21
IUPAC Name4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate
SMILESCC1CCN(C(=O)[O-])CC1.CC1CC[NH2+]CC1.O
InChIInChI=1S/C7H13NO2.C6H13N.H2O/c1-6-2-4-8(5-3-6)7(9)10;1-6-2-4-7-5-3-6;/h6H,2-5H2,1H3,(H,9,10);6-7H,2-5H2,1H3;1H2
InChIKeyMOCAWKUJFYJNCR-UHFFFAOYSA-N
XLogP-0.78
TPSA91.48 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.38
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate?
The IUPAC name of 4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate (CID 139056878) is 4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate.
What is the SMILES notation for 4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate?
The canonical SMILES for 4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate is CC1CCN(C(=O)[O-])CC1.CC1CC[NH2+]CC1.O.
What is the InChIKey of 4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate?
The InChIKey is MOCAWKUJFYJNCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C6H13N.H2O/c1-6-2-4-8(5-3-6)7(9)10;1-6-2-4-7-5-3-6;/h6H,2-5H2,1H3,(H,9,10);6-7H,2-5H2,1H3;1H2.
What are the key properties of 4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate?
4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate has a molecular weight of 260.38 g/mol, XLogP of -0.78, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpiperidine-1-carboxylate;4-methylpiperidin-1-ium;hydrate is sourced from PubChem (CID 139056878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).