(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate

C20H23NO3 — CID 97063553

IUPAC(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@H]2CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-23-18-11-9-17(10-12-18)15-24-20(22)19-8-5-13-21(19)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3/t19-/m1/s1
InChIKeyROMDTSASRSYNAK-LJQANCHMSA-N
MW325.41 g/mol
LogP3.40
Rot. Bonds6

About (4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate

(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate (PubChem CID 97063553) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is (4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
PubChem CID97063553
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate
SMILESCOc1ccc(COC(=O)[C@H]2CCCN2Cc2ccccc2)cc1
InChIInChI=1S/C20H23NO3/c1-23-18-11-9-17(10-12-18)15-24-20(22)19-8-5-13-21(19)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3/t19-/m1/s1
InChIKeyROMDTSASRSYNAK-LJQANCHMSA-N
XLogP3.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
methyl 1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 113219904
methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
(2R)-1-[(4-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 7048458
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
2-[(4-methoxyphenyl)methoxycarbonyl]pyrrolidine-1-carboxylic acid
CID 175383774
benzyl (2R)-1-(aminomethyl)piperidine-2-carboxylate;hydrochloride
CID 170991850
(2R)-1-benzyl-N-[(1R)-1-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 35528693
2-ethoxyethyl (2S)-1-benzylpiperidine-2-carboxylate
CID 97216470
methyl (2R)-2-[(2R)-1-[(4-methoxyphenyl)methyl]piperidin-2-yl]-2-phenylacetate
CID 52942312
benzyl (2S)-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-2-carboxylate
CID 59607548
2-propan-2-yloxyethyl 1-benzylpiperidine-2-carboxylate
CID 75373371

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate?
The IUPAC name of (4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate (CID 97063553) is (4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate is COc1ccc(COC(=O)[C@H]2CCCN2Cc2ccccc2)cc1.
What is the InChIKey of (4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate?
The InChIKey is ROMDTSASRSYNAK-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23NO3/c1-23-18-11-9-17(10-12-18)15-24-20(22)19-8-5-13-21(19)14-16-6-3-2-4-7-16/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3/t19-/m1/s1.
What are the key properties of (4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate?
(4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl)methyl (2R)-1-benzylpyrrolidine-2-carboxylate is sourced from PubChem (CID 97063553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).