hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride

C8H16ClNO3 — CID 175341292

IUPAChydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride
SMILESCCN1CCC(C(=O)OCO)C1.Cl
InChIInChI=1S/C8H15NO3.ClH/c1-2-9-4-3-7(5-9)8(11)12-6-10;/h7,10H,2-6H2,1H3;1H
InChIKeyWLFPAJWHHRJDRG-UHFFFAOYSA-N
MW209.67 g/mol
LogP0.24
Rot. Bonds3

About hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride

hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride (PubChem CID 175341292) has the molecular formula C8H16ClNO3 and a molecular weight of 209.67 g/mol. Its IUPAC name is hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namehydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride
PubChem CID175341292
Molecular FormulaC8H16ClNO3
Molecular Weight209.67 g/mol
Exact Mass209.08
IUPAC Namehydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride
SMILESCCN1CCC(C(=O)OCO)C1.Cl
InChIInChI=1S/C8H15NO3.ClH/c1-2-9-4-3-7(5-9)8(11)12-6-10;/h7,10H,2-6H2,1H3;1H
InChIKeyWLFPAJWHHRJDRG-UHFFFAOYSA-N
XLogP0.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.67
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-ethylpiperidine-4-carboxylate
CID 11106043
ethyl 1-(iodomethyl)pyrrolidine-3-carboxylate
CID 151996318
ethyl 1-(2-amino-2-oxoethyl)pyrrolidine-3-carboxylate
CID 175556675
benzene;ethyl 1-ethylpiperidine-4-carboxylate
CID 90944118
butyl 1-(2-amino-2-oxoethyl)pyrrolidine-3-carboxylate
CID 158385155
2-(1-ethylpiperidine-4-carbonyl)oxyethylphosphonous acid
CID 145134556
ethyl 1-methylpyrrolidine-3-carboxylate
CID 21202735
ethyl 1-(2-aminoethyl)piperidine-4-carboxylate;dihydrochloride
CID 46172885
methyl 1-[3-(ethylamino)-3-oxopropyl]pyrrolidine-3-carboxylate
CID 112730817
2-morpholin-4-ylethyl 1-ethylpiperidine-4-carboxylate
CID 118534909
1-ethylpiperidine-4-carboxylate
CID 22406282
hydroxymethyl 4-methylcyclohexane-1-carboxylate
CID 137371727

Frequently Asked Questions

What is the IUPAC name of hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride (CID 175341292) is hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride is CCN1CCC(C(=O)OCO)C1.Cl.
What is the InChIKey of hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is WLFPAJWHHRJDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3.ClH/c1-2-9-4-3-7(5-9)8(11)12-6-10;/h7,10H,2-6H2,1H3;1H.
What are the key properties of hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride?
hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 209.67 g/mol, XLogP of 0.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for hydroxymethyl 1-ethylpyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 175341292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).