methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate

C13H17NO3 — CID 96706526

IUPACmethyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccc(OC)cc1
InChIInChI=1S/C13H17NO3/c1-16-11-7-5-10(6-8-11)14-9-3-4-12(14)13(15)17-2/h5-8,12H,3-4,9H2,1-2H3/t12-/m0/s1
InChIKeyCTMZVYISRBZOHJ-LBPRGKRZSA-N
MW235.28 g/mol
LogP1.84
Rot. Bonds3

About methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate (PubChem CID 96706526) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
PubChem CID96706526
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Namemethyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1c1ccc(OC)cc1
InChIInChI=1S/C13H17NO3/c1-16-11-7-5-10(6-8-11)14-9-3-4-12(14)13(15)17-2/h5-8,12H,3-4,9H2,1-2H3/t12-/m0/s1
InChIKeyCTMZVYISRBZOHJ-LBPRGKRZSA-N
XLogP1.84
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylic acid
CID 90114938
methyl (2S)-1-(4-methoxyphenyl)aziridine-2-carboxylate
CID 102355680
methyl 1-(4-methylsulfonylphenyl)piperidine-2-carboxylate
CID 115538364
methyl 1-(4-cyanophenyl)piperidine-2-carboxylate
CID 113330492
methyl (2R)-1-pyridin-3-ylpyrrolidine-2-carboxylate
CID 96706511
3-[(2S)-2-methoxycarbonylpyrrolidin-1-yl]benzoic acid
CID 96706561
methyl 1-(6-formyl-3-pyridinyl)pyrrolidine-2-carboxylate
CID 165461124
methyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 117028088
methyl 1-[2-(2-methoxycarbonylpyrrolidin-1-yl)-3,4-dioxocyclobuten-1-yl]pyrrolidine-2-carboxylate
CID 139616358
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
methyl 1-(5,6-dichloro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 146387890
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate (CID 96706526) is methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1c1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate?
The InChIKey is CTMZVYISRBZOHJ-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H17NO3/c1-16-11-7-5-10(6-8-11)14-9-3-4-12(14)13(15)17-2/h5-8,12H,3-4,9H2,1-2H3/t12-/m0/s1.
What are the key properties of methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(4-methoxyphenyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 96706526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).