(3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide

C15H19N3O2 — CID 128982960

IUPAC(3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2C[C@@H](C)[C@H](C(N)=O)C2)cc1C#N
InChIInChI=1S/C15H19N3O2/c1-10-7-18(9-13(10)15(17)19)8-11-3-4-14(20-2)12(5-11)6-16/h3-5,10,13H,7-9H2,1-2H3,(H2,17,19)/t10-,13-/m1/s1
InChIKeyVZUWSNCSWMRGBE-ZWNOBZJWSA-N
MW273.34 g/mol
LogP1.12
Rot. Bonds4

About (3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide

(3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide (PubChem CID 128982960) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
PubChem CID128982960
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
SMILESCOc1ccc(CN2C[C@@H](C)[C@H](C(N)=O)C2)cc1C#N
InChIInChI=1S/C15H19N3O2/c1-10-7-18(9-13(10)15(17)19)8-11-3-4-14(20-2)12(5-11)6-16/h3-5,10,13H,7-9H2,1-2H3,(H2,17,19)/t10-,13-/m1/s1
InChIKeyVZUWSNCSWMRGBE-ZWNOBZJWSA-N
XLogP1.12
TPSA79.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-1-[(4-cyano-3-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 167899922
(3S,4S)-1-[(3-cyano-4-fluorophenyl)methyl]-4-methylpyrrolidine-3-carboxamide
CID 128987189
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]acetic acid
CID 65341123
2-[1-[(3-cyano-4-methoxyphenyl)methyl]azetidin-3-yl]propanoic acid
CID 116684229
5-[(3-amino-5-methylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 79986953
2-methoxy-5-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)benzonitrile
CID 66392107
4-[[3-(dimethylamino)-4-methylpyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 106788296
2-methoxy-5-(piperidin-1-ylmethyl)benzonitrile
CID 65343965
5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-2-methoxybenzonitrile
CID 65344017
5-[[(2S,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]-2-methoxybenzonitrile
CID 128983271
5-[[2-(aminomethyl)morpholin-4-yl]methyl]-2-methoxybenzonitrile
CID 114397814
ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 65344470

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide (CID 128982960) is (3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide is COc1ccc(CN2C[C@@H](C)[C@H](C(N)=O)C2)cc1C#N.
What is the InChIKey of (3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide?
The InChIKey is VZUWSNCSWMRGBE-ZWNOBZJWSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-10-7-18(9-13(10)15(17)19)8-11-3-4-14(20-2)12(5-11)6-16/h3-5,10,13H,7-9H2,1-2H3,(H2,17,19)/t10-,13-/m1/s1.
What are the key properties of (3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide?
(3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide has a molecular weight of 273.34 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(3-cyano-4-methoxyphenyl)methyl]-4-methylpyrrolidine-3-carboxamide is sourced from PubChem (CID 128982960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).