benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate

C21H25NO2 — CID 77462570

IUPACbenzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
SMILESCC1CCN(C(C)c2ccccc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-16-13-14-22(17(2)19-11-7-4-8-12-19)20(16)21(23)24-15-18-9-5-3-6-10-18/h3-12,16-17,20H,13-15H2,1-2H3
InChIKeySQTLAFZBZQHYPE-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.20
Rot. Bonds5

About benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate

benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate (PubChem CID 77462570) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
PubChem CID77462570
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC Namebenzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
SMILESCC1CCN(C(C)c2ccccc2)C1C(=O)OCc1ccccc1
InChIInChI=1S/C21H25NO2/c1-16-13-14-22(17(2)19-11-7-4-8-12-19)20(16)21(23)24-15-18-9-5-3-6-10-18/h3-12,16-17,20H,13-15H2,1-2H3
InChIKeySQTLAFZBZQHYPE-UHFFFAOYSA-N
XLogP4.20
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 175772723
methyl 3-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 123702124
methyl 3-(methoxymethyl)-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 76664588
benzyl 1-(1-phenylpropyl)azetidine-2-carboxylate
CID 23303238
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
benzyl (2S,3S)-3-methyl-1-propan-2-ylaziridine-2-carboxylate
CID 10633400
methyl (2R,3S)-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 142502174
benzyl (2R,3R)-3-cyclopropyl-3-deuterio-1-methylaziridine-2-carboxylate
CID 169070000
benzyl 2-(1-iodo-5-methylazepan-4-yl)propanoate
CID 174381196
1-[1-(4-chlorophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786963
1-[1-(4-bromophenyl)ethyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102786474
(2R,3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carbothioic S-acid
CID 131712678

Frequently Asked Questions

What is the IUPAC name of benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate (CID 77462570) is benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate is CC1CCN(C(C)c2ccccc2)C1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate?
The InChIKey is SQTLAFZBZQHYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-16-13-14-22(17(2)19-11-7-4-8-12-19)20(16)21(23)24-15-18-9-5-3-6-10-18/h3-12,16-17,20H,13-15H2,1-2H3.
What are the key properties of benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate?
benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 77462570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).