ethyl 1-methanidylpiperidine-4-carboxylate

C9H16NO2- — CID 21030013

IUPACethyl 1-methanidylpiperidine-4-carboxylate
SMILES[CH2-]N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C9H16NO2/c1-3-12-9(11)8-4-6-10(2)7-5-8/h8H,2-7H2,1H3/q-1
InChIKeySWQAJLYSWZDWIN-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.05
Rot. Bonds2

About ethyl 1-methanidylpiperidine-4-carboxylate

ethyl 1-methanidylpiperidine-4-carboxylate (PubChem CID 21030013) has the molecular formula C9H16NO2- and a molecular weight of 170.23 g/mol. Its IUPAC name is ethyl 1-methanidylpiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methanidylpiperidine-4-carboxylate
PubChem CID21030013
Molecular FormulaC9H16NO2-
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Nameethyl 1-methanidylpiperidine-4-carboxylate
SMILES[CH2-]N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C9H16NO2/c1-3-12-9(11)8-4-6-10(2)7-5-8/h8H,2-7H2,1H3/q-1
InChIKeySWQAJLYSWZDWIN-UHFFFAOYSA-N
XLogP1.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-methylpiperidine-4-carboxylate;hydrochloride
CID 52991957
ethyl 1-cyclobutylpiperidine-4-carboxylate
CID 91436949
ethyl 1-(1-aminoethyl)piperidine-4-carboxylate
CID 142132349
4-ethoxycarbonylpiperidine-1-carboxylic acid
CID 21189657
ethyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 17022443
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802
ethyl 1-but-1-en-2-ylpiperidine-4-carboxylate
CID 129182819
ethyl 1-formyloxypiperidine-4-carboxylate
CID 175375218
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
1-(4-ethoxycarbonylcyclohexyl)piperidine-4-carboxylic acid
CID 167464338
ethyl 1-methylpyrrolidine-3-carboxylate
CID 21202735

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methanidylpiperidine-4-carboxylate?
The IUPAC name of ethyl 1-methanidylpiperidine-4-carboxylate (CID 21030013) is ethyl 1-methanidylpiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-methanidylpiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-methanidylpiperidine-4-carboxylate is [CH2-]N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-methanidylpiperidine-4-carboxylate?
The InChIKey is SWQAJLYSWZDWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16NO2/c1-3-12-9(11)8-4-6-10(2)7-5-8/h8H,2-7H2,1H3/q-1.
What are the key properties of ethyl 1-methanidylpiperidine-4-carboxylate?
ethyl 1-methanidylpiperidine-4-carboxylate has a molecular weight of 170.23 g/mol, XLogP of 1.05, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methanidylpiperidine-4-carboxylate is sourced from PubChem (CID 21030013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).