ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride

C15H19ClN2O2 — CID 168719738

IUPACethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1CC[C@@H](Cc2cccc(C#N)c2)N1.Cl
InChIInChI=1S/C15H18N2O2.ClH/c1-2-19-15(18)14-7-6-13(17-14)9-11-4-3-5-12(8-11)10-16;/h3-5,8,13-14,17H,2,6-7,9H2,1H3;1H/t13-,14+;/m0./s1
InChIKeyNJJOQVCCBCDLRX-LMRHVHIWSA-N
MW294.78 g/mol
LogP2.21
Rot. Bonds4

About ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride

ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride (PubChem CID 168719738) has the molecular formula C15H19ClN2O2 and a molecular weight of 294.78 g/mol. Its IUPAC name is ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride
PubChem CID168719738
Molecular FormulaC15H19ClN2O2
Molecular Weight294.78 g/mol
Exact Mass294.11
IUPAC Nameethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride
SMILESCCOC(=O)[C@H]1CC[C@@H](Cc2cccc(C#N)c2)N1.Cl
InChIInChI=1S/C15H18N2O2.ClH/c1-2-19-15(18)14-7-6-13(17-14)9-11-4-3-5-12(8-11)10-16;/h3-5,8,13-14,17H,2,6-7,9H2,1H3;1H/t13-,14+;/m0./s1
InChIKeyNJJOQVCCBCDLRX-LMRHVHIWSA-N
XLogP2.21
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (5R)-5-(benzoyloxymethyl)pyrrolidine-2-carboxylate;hydrochloride
CID 131746053
ethyl 5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 117273935
ethyl (2R)-2-amino-3-(3-cyanophenyl)propanoate
CID 70081034
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl 5-[(3-cyanophenyl)methyl]-1H-1,2,4-triazole-3-carboxylate
CID 130299349
5-[(3-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 112574745
ethyl (2R,5S)-5-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 168719729
ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91540393
(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762037
ethyl 3-(3-cyanophenyl)prop-2-ynoate
CID 18549368
ethyl 1-[(3-cyanophenyl)methylsulfonylamino]cyclopentane-1-carboxylate
CID 86839237
ethyl 7-[(2R)-2-[(3S)-4-(3-cyanophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]heptanoate
CID 69270492

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride?
The IUPAC name of ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride (CID 168719738) is ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride.
What is the SMILES notation for ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride?
The canonical SMILES for ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride is CCOC(=O)[C@H]1CC[C@@H](Cc2cccc(C#N)c2)N1.Cl.
What is the InChIKey of ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride?
The InChIKey is NJJOQVCCBCDLRX-LMRHVHIWSA-N. The full InChI is InChI=1S/C15H18N2O2.ClH/c1-2-19-15(18)14-7-6-13(17-14)9-11-4-3-5-12(8-11)10-16;/h3-5,8,13-14,17H,2,6-7,9H2,1H3;1H/t13-,14+;/m0./s1.
What are the key properties of ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride?
ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride has a molecular weight of 294.78 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-5-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylate;hydrochloride is sourced from PubChem (CID 168719738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).