methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate

C20H23NO2 — CID 59563644

IUPACmethyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1C
InChIInChI=1S/C20H23NO2/c1-15-8-6-7-11-17(15)18-13-21(14-19(18)20(22)23-2)12-16-9-4-3-5-10-16/h3-11,18-19H,12-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyAKLVRPZDSXFZDN-RBUKOAKNSA-N
MW309.41 g/mol
LogP3.38
Rot. Bonds4

About methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate

methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate (PubChem CID 59563644) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
PubChem CID59563644
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namemethyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1C
InChIInChI=1S/C20H23NO2/c1-15-8-6-7-11-17(15)18-13-21(14-19(18)20(22)23-2)12-16-9-4-3-5-10-16/h3-11,18-19H,12-14H2,1-2H3/t18-,19+/m0/s1
InChIKeyAKLVRPZDSXFZDN-RBUKOAKNSA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylic acid
CID 23157106
1-benzyl-4-(2-methoxyphenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53422379
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118
methyl 1-benzyl-4-(2-phenylethyl)pyrrolidine-3-carboxylate
CID 68912699
methyl (3R,4S)-1-methyl-4-(2-methylphenyl)piperidine-3-carboxylate
CID 143099801
(3R,4S)-1-benzyl-4-(3-chloro-2-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 70344447
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
CID 58977900
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate (CID 59563644) is methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(Cc2ccccc2)C[C@H]1c1ccccc1C.
What is the InChIKey of methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is AKLVRPZDSXFZDN-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H23NO2/c1-15-8-6-7-11-17(15)18-13-21(14-19(18)20(22)23-2)12-16-9-4-3-5-10-16/h3-11,18-19H,12-14H2,1-2H3/t18-,19+/m0/s1.
What are the key properties of methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 59563644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).