(2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide

C15H19N3OS — CID 46883367

IUPAC(2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide
SMILESCS[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1
InChIInChI=1S/C15H19N3OS/c1-20-13-8-14(17-10-13)15(19)18-12(9-16)7-11-5-3-2-4-6-11/h2-6,12-14,17H,7-8,10H2,1H3,(H,18,19)/t12-,13-,14-/m0/s1
InChIKeyINHIPGIGWGRJGP-IHRRRGAJSA-N
MW289.40 g/mol
LogP1.33
Rot. Bonds5

About (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide

(2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide (PubChem CID 46883367) has the molecular formula C15H19N3OS and a molecular weight of 289.40 g/mol. Its IUPAC name is (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide
PubChem CID46883367
Molecular FormulaC15H19N3OS
Molecular Weight289.40 g/mol
Exact Mass289.12
IUPAC Name(2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide
SMILESCS[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1
InChIInChI=1S/C15H19N3OS/c1-20-13-8-14(17-10-13)15(19)18-12(9-16)7-11-5-3-2-4-6-11/h2-6,12-14,17H,7-8,10H2,1H3,(H,18,19)/t12-,13-,14-/m0/s1
InChIKeyINHIPGIGWGRJGP-IHRRRGAJSA-N
XLogP1.33
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide (CID 46883367) is (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide is CS[C@@H]1CN[C@H](C(=O)N[C@H](C#N)Cc2ccccc2)C1.
What is the InChIKey of (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide?
The InChIKey is INHIPGIGWGRJGP-IHRRRGAJSA-N. The full InChI is InChI=1S/C15H19N3OS/c1-20-13-8-14(17-10-13)15(19)18-12(9-16)7-11-5-3-2-4-6-11/h2-6,12-14,17H,7-8,10H2,1H3,(H,18,19)/t12-,13-,14-/m0/s1.
What are the key properties of (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide?
(2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide has a molecular weight of 289.40 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(1S)-1-cyano-2-phenylethyl]-4-methylsulfanylpyrrolidine-2-carboxamide is sourced from PubChem (CID 46883367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).