methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate

C13H17NO2 — CID 169447954

IUPACmethyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(C)cc2)CCNC1
InChIInChI=1S/C13H17NO2/c1-10-3-5-11(6-4-10)13(12(15)16-2)7-8-14-9-13/h3-6,14H,7-9H2,1-2H3/t13-/m0/s1
InChIKeyDZYXVONDWNODKG-ZDUSSCGKSA-N
MW219.28 g/mol
LogP1.40
Rot. Bonds2

About methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate

methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate (PubChem CID 169447954) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate
PubChem CID169447954
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(c2ccc(C)cc2)CCNC1
InChIInChI=1S/C13H17NO2/c1-10-3-5-11(6-4-10)13(12(15)16-2)7-8-14-9-13/h3-6,14H,7-9H2,1-2H3/t13-/m0/s1
InChIKeyDZYXVONDWNODKG-ZDUSSCGKSA-N
XLogP1.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate (CID 169447954) is methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@]1(c2ccc(C)cc2)CCNC1.
What is the InChIKey of methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is DZYXVONDWNODKG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17NO2/c1-10-3-5-11(6-4-10)13(12(15)16-2)7-8-14-9-13/h3-6,14H,7-9H2,1-2H3/t13-/m0/s1.
What are the key properties of methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate?
methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(4-methylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 169447954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).