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

C13H17NO2 — CID 53484902

IUPACmethyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNC[C@@H]1c1cccc(C)c1
InChIInChI=1S/C13H17NO2/c1-9-4-3-5-10(6-9)11-7-14-8-12(11)13(15)16-2/h3-6,11-12,14H,7-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyIRQBRAFXEUYDDN-NEPJUHHUSA-N
MW219.28 g/mol
LogP1.47
Rot. Bonds2

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

methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate (PubChem CID 53484902) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate
PubChem CID53484902
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Namemethyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CNC[C@@H]1c1cccc(C)c1
InChIInChI=1S/C13H17NO2/c1-9-4-3-5-10(6-9)11-7-14-8-12(11)13(15)16-2/h3-6,11-12,14H,7-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyIRQBRAFXEUYDDN-NEPJUHHUSA-N
XLogP1.47
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 ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3S,4S)-4-(3-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 129463071
methyl (3S,4S)-4-(2-chloro-4-methylphenyl)pyrrolidine-3-carboxylate
CID 129494072
methyl (3R,4S)-4-(3,4-dichlorophenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 67232915
methyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 119056927
methyl (3R,4R)-4-(1,3-benzodioxol-5-yl)pyrrolidine-3-carboxylate
CID 129463108
methyl (3R,4R)-3-(3-methoxyphenyl)piperidine-4-carboxylate
CID 99942545
methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate
CID 129369498
methyl 4-(3-methoxyphenyl)piperidine-3-carboxylate;hydrochloride
CID 91798826
(3S,4R)-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 2762171
methyl (3R,4R)-4-(furan-2-yl)pyrrolidine-3-carboxylate
CID 129413863
[(3S,4R)-4-(3-methylphenyl)pyrrolidin-3-yl]methanol
CID 25220548
[(3R,4R)-4-(3-methylphenyl)pyrrolidin-3-yl]methanol
CID 98006633

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate (CID 53484902) is methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CNC[C@@H]1c1cccc(C)c1.
What is the InChIKey of methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is IRQBRAFXEUYDDN-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H17NO2/c1-9-4-3-5-10(6-9)11-7-14-8-12(11)13(15)16-2/h3-6,11-12,14H,7-8H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate?
methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 219.28 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4S)-4-(3-methylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 53484902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).