benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate

C20H23NO2 — CID 86678243

IUPACbenzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
SMILESCC1CN(Cc2ccccc2)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO2/c1-16-12-21(13-17-8-4-2-5-9-17)14-19(16)20(22)23-15-18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3
InChIKeyRQWXNWRUQSOSDF-UHFFFAOYSA-N
MW309.41 g/mol
LogP3.50
Rot. Bonds5

About benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate

benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate (PubChem CID 86678243) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
PubChem CID86678243
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Namebenzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate
SMILESCC1CN(Cc2ccccc2)CC1C(=O)OCc1ccccc1
InChIInChI=1S/C20H23NO2/c1-16-12-21(13-17-8-4-2-5-9-17)14-19(16)20(22)23-15-18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3
InChIKeyRQWXNWRUQSOSDF-UHFFFAOYSA-N
XLogP3.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (4R)-1-benzyl-4-methylpyrrolidine-3-carboxylate
CID 145004626
3-O-benzyl 4-O-ethyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155095649
[(3S,4S)-1-benzyl-4-methylpyrrolidin-3-yl]-phenylmethanone
CID 69456850
N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
CID 87170150
(3S,4S)-N'-amino-1-benzyl-4-methylpyrrolidine-3-carboximidamide
CID 66828753
1-benzyl-N,N-diethyl-4-methylpyrrolidine-3-carboxamide
CID 18723473
(1-benzyl-4-methylpyrrolidin-3-yl)-(4-methoxypiperazin-1-yl)methanone
CID 166256709
1-benzyl-N-cyclopropyl-4-methylpyrrolidine-3-carboxamide
CID 23062043
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
dibenzyl (3S,4S)-1-(2,2-difluoroethyl)pyrrolidine-3,4-dicarboxylate
CID 24998025
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
ethyl 1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylate
CID 57304770

Frequently Asked Questions

What is the IUPAC name of benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate?
The IUPAC name of benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate (CID 86678243) is benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate?
The canonical SMILES for benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate is CC1CN(Cc2ccccc2)CC1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate?
The InChIKey is RQWXNWRUQSOSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-16-12-21(13-17-8-4-2-5-9-17)14-19(16)20(22)23-15-18-10-6-3-7-11-18/h2-11,16,19H,12-15H2,1H3.
What are the key properties of benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate?
benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-benzyl-4-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 86678243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).