ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile

C15H20N2O2 — CID 143159635

IUPACethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
SMILESC#N.CCOC(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H19NO2.CHN/c1-2-17-14(16)13-8-9-15(11-13)10-12-6-4-3-5-7-12;1-2/h3-7,13H,2,8-11H2,1H3;1H
InChIKeyHMOAMNDWUYZSQO-UHFFFAOYSA-N
MW260.34 g/mol
LogP2.21
Rot. Bonds4

About ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile

ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile (PubChem CID 143159635) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile.

Molecular Properties

Compound Nameethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
PubChem CID143159635
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Nameethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile
SMILESC#N.CCOC(=O)C1CCN(Cc2ccccc2)C1
InChIInChI=1S/C14H19NO2.CHN/c1-2-17-14(16)13-8-9-15(11-13)10-12-6-4-3-5-7-12;1-2/h3-7,13H,2,8-11H2,1H3;1H
InChIKeyHMOAMNDWUYZSQO-UHFFFAOYSA-N
XLogP2.21
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
fluoro 1-benzylpyrrolidine-3-carboxylate
CID 143050363
ethyl 1-benzyl-4-hydroxypiperidine-3-carboxylate;hydrochloride
CID 165176370
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
CID 2846092
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
ethyl (3S,4S)-3-amino-1-benzylpiperidine-4-carboxylate;dihydrochloride
CID 155921053
ethyl 1-benzyl-3-ethylpiperidine-4-carboxylate
CID 146401947
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
ethyl 1-[(1-benzyl-4-phenylpyrrolidin-3-yl)methyl]piperidine-4-carboxylate
CID 70200252
ethyl (3R)-1-[(4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 764762
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 23724214

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile?
The IUPAC name of ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile (CID 143159635) is ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile.
What is the SMILES notation for ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile?
The canonical SMILES for ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile is C#N.CCOC(=O)C1CCN(Cc2ccccc2)C1.
What is the InChIKey of ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile?
The InChIKey is HMOAMNDWUYZSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.CHN/c1-2-17-14(16)13-8-9-15(11-13)10-12-6-4-3-5-7-12;1-2/h3-7,13H,2,8-11H2,1H3;1H.
What are the key properties of ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile?
ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile has a molecular weight of 260.34 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzylpyrrolidine-3-carboxylate;formonitrile is sourced from PubChem (CID 143159635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).