benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate

C19H21NO3 — CID 135307059

IUPACbenzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOc1ccc(C2CNCC2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-22-16-9-7-15(8-10-16)17-11-20-12-18(17)19(21)23-13-14-5-3-2-4-6-14/h2-10,17-18,20H,11-13H2,1H3
InChIKeyCCBGDTVYIGDKMS-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.74
Rot. Bonds5

About benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate

benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 135307059) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID135307059
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Namebenzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate
SMILESCOc1ccc(C2CNCC2C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C19H21NO3/c1-22-16-9-7-15(8-10-16)17-11-20-12-18(17)19(21)23-13-14-5-3-2-4-6-14/h2-10,17-18,20H,11-13H2,1H3
InChIKeyCCBGDTVYIGDKMS-UHFFFAOYSA-N
XLogP2.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 7145970
ethyl (3S,4S)-4-(4-methoxyphenyl)piperidine-3-carboxylate
CID 118700652
ethyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
CID 129462996
methyl (3R,4R)-4-(4-ethylphenyl)pyrrolidine-3-carboxylate
CID 129369498
benzyl 3-(2,6-difluoro-4-methoxyphenyl)piperidine-4-carboxylate
CID 139466537
N-(cyclopropylmethyl)-4-(4-methoxyphenyl)pyrrolidine-3-carboxamide
CID 42825230
methyl (3S,4R)-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate;hydrochloride
CID 119056927
cis-(1R,2S)-2-[(4-methoxyphenyl)methoxycarbonyl]cyclopropane-1-carboxylic acid
CID 166500685
(3-methoxyphenyl)methyl (3S,4S)-4-methylpyrrolidine-3-carboxylate
CID 98541212
trans-ethyl (1R,2R)-2-(4-phenylmethoxyphenyl)cyclopropane-1-carboxylate
CID 66714771
(4R)-3-[(3S,4R)-4-(4-methoxyphenyl)pyrrolidine-3-carbonyl]-4-phenyl-1,3-oxazolidin-2-one
CID 155019869
benzyl 2-[(1R,2S,3S)-2-benzoyl-3-(4-methoxyphenyl)cyclopropyl]-2-oxoacetate
CID 166445617

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate (CID 135307059) is benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate is COc1ccc(C2CNCC2C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is CCBGDTVYIGDKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-22-16-9-7-15(8-10-16)17-11-20-12-18(17)19(21)23-13-14-5-3-2-4-6-14/h2-10,17-18,20H,11-13H2,1H3.
What are the key properties of benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate?
benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(4-methoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 135307059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).