ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate

C15H19N3O3 — CID 137361918

IUPACethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@](C)(C#N)[C@H](c2ccc(OC)nc2)N1
InChIInChI=1S/C15H19N3O3/c1-4-21-14(19)11-7-15(2,9-16)13(18-11)10-5-6-12(20-3)17-8-10/h5-6,8,11,13,18H,4,7H2,1-3H3/t11-,13-,15+/m0/s1
InChIKeyZSBSJQPSMDBESM-CORIIIEPSA-N
MW289.34 g/mol
LogP1.59
Rot. Bonds4

About ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate

ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate (PubChem CID 137361918) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate
PubChem CID137361918
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Nameethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@](C)(C#N)[C@H](c2ccc(OC)nc2)N1
InChIInChI=1S/C15H19N3O3/c1-4-21-14(19)11-7-15(2,9-16)13(18-11)10-5-6-12(20-3)17-8-10/h5-6,8,11,13,18H,4,7H2,1-3H3/t11-,13-,15+/m0/s1
InChIKeyZSBSJQPSMDBESM-CORIIIEPSA-N
XLogP1.59
TPSA84.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate (CID 137361918) is ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate is CCOC(=O)[C@@H]1C[C@](C)(C#N)[C@H](c2ccc(OC)nc2)N1.
What is the InChIKey of ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate?
The InChIKey is ZSBSJQPSMDBESM-CORIIIEPSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-21-14(19)11-7-15(2,9-16)13(18-11)10-5-6-12(20-3)17-8-10/h5-6,8,11,13,18H,4,7H2,1-3H3/t11-,13-,15+/m0/s1.
What are the key properties of ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate?
ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate has a molecular weight of 289.34 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,5S)-4-cyano-5-(6-methoxy-3-pyridinyl)-4-methylpyrrolidine-2-carboxylate is sourced from PubChem (CID 137361918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).