methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride

C13H18ClNO3 — CID 138990952

IUPACmethyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1(c2ccc(OC)cc2)CCNC1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-16-11-5-3-10(4-6-11)13(12(15)17-2)7-8-14-9-13;/h3-6,14H,7-9H2,1-2H3;1H
InChIKeyHQYOTLMCLDHFNH-UHFFFAOYSA-N
MW271.74 g/mol
LogP1.52
Rot. Bonds3

About methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride

methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride (PubChem CID 138990952) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride
PubChem CID138990952
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride
SMILESCOC(=O)C1(c2ccc(OC)cc2)CCNC1.Cl
InChIInChI=1S/C13H17NO3.ClH/c1-16-11-5-3-10(4-6-11)13(12(15)17-2)7-8-14-9-13;/h3-6,14H,7-9H2,1-2H3;1H
InChIKeyHQYOTLMCLDHFNH-UHFFFAOYSA-N
XLogP1.52
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride?
The IUPAC name of methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride (CID 138990952) is methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride is COC(=O)C1(c2ccc(OC)cc2)CCNC1.Cl.
What is the InChIKey of methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride?
The InChIKey is HQYOTLMCLDHFNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.ClH/c1-16-11-5-3-10(4-6-11)13(12(15)17-2)7-8-14-9-13;/h3-6,14H,7-9H2,1-2H3;1H.
What are the key properties of methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride?
methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride has a molecular weight of 271.74 g/mol, XLogP of 1.52, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxyphenyl)pyrrolidine-3-carboxylate;hydrochloride is sourced from PubChem (CID 138990952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).