methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate

C26H27NO3 — CID 58977900

IUPACmethyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H27NO3/c1-29-26(28)25-18-27(16-20-9-4-2-5-10-20)17-24(25)22-13-8-14-23(15-22)30-19-21-11-6-3-7-12-21/h2-15,24-25H,16-19H2,1H3/t24-,25-/m0/s1
InChIKeyNUHUEYJPELRJEB-DQEYMECFSA-N
MW401.51 g/mol
LogP4.65
Rot. Bonds7

About methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate

methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 58977900) has the molecular formula C26H27NO3 and a molecular weight of 401.51 g/mol. Its IUPAC name is methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID58977900
Molecular FormulaC26H27NO3
Molecular Weight401.51 g/mol
Exact Mass401.20
IUPAC Namemethyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C26H27NO3/c1-29-26(28)25-18-27(16-20-9-4-2-5-10-20)17-24(25)22-13-8-14-23(15-22)30-19-21-11-6-3-7-12-21/h2-15,24-25H,16-19H2,1H3/t24-,25-/m0/s1
InChIKeyNUHUEYJPELRJEB-DQEYMECFSA-N
XLogP4.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-1-benzyl-4-(3-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 57356373
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
(3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidin-3-amine
CID 129353823
(3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)piperidin-3-ol
CID 131850383
methyl (3R,4S)-1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 54529313
ethyl (3R,4S)-1-benzyl-4-(3,5-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 172878554
methyl (3R,4S)-1-benzyl-4-(2,4-dimethylphenyl)pyrrolidine-3-carboxylate
CID 143041398
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
methyl (3S,4R)-1-benzyl-4-(2,4-difluorophenyl)pyrrolidine-3-carboxylate
CID 59131001
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
(3S,4R)-4-(3-methoxyphenyl)-1-(pyridin-3-ylmethyl)pyrrolidine-3-carboxylic acid
CID 70738871
methyl (2S,5R)-5-(3-phenylmethoxyphenyl)pyrrolidine-2-carboxylate
CID 59468954

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate (CID 58977900) is methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@H]1CN(Cc2ccccc2)C[C@H]1c1cccc(OCc2ccccc2)c1.
What is the InChIKey of methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is NUHUEYJPELRJEB-DQEYMECFSA-N. The full InChI is InChI=1S/C26H27NO3/c1-29-26(28)25-18-27(16-20-9-4-2-5-10-20)17-24(25)22-13-8-14-23(15-22)30-19-21-11-6-3-7-12-21/h2-15,24-25H,16-19H2,1H3/t24-,25-/m0/s1.
What are the key properties of methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate?
methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-1-benzyl-4-(3-phenylmethoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 58977900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).