(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile

C15H19N3O2 — CID 72697063

IUPAC(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIInChI=1S/C15H19N3O2/c1-20-13-6-4-11(5-7-13)9-14(17)15(19)18-8-2-3-12(18)10-16/h4-7,12,14H,2-3,8-9,17H2,1H3/t12-,14-/m0/s1
InChIKeyFMRJGYVHQYUQQA-JSGCOSHPSA-N
MW273.34 g/mol
LogP1.08
Rot. Bonds4

About (2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile

(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile (PubChem CID 72697063) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
PubChem CID72697063
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile
SMILESCOc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1
InChIInChI=1S/C15H19N3O2/c1-20-13-6-4-11(5-7-13)9-14(17)15(19)18-8-2-3-12(18)10-16/h4-7,12,14H,2-3,8-9,17H2,1H3/t12-,14-/m0/s1
InChIKeyFMRJGYVHQYUQQA-JSGCOSHPSA-N
XLogP1.08
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 ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[(2S)-2-amino-3-[(2S)-2-cyanopyrrolidin-1-yl]-3-oxopropyl]phenoxy]pyridine-3-carbonitrile
CID 25142839
1-[2-amino-3-[(4-methoxyphenyl)methylsulfanyl]-3-methylbutanoyl]pyrrolidine-2-carbonitrile
CID 18446075
(2S)-2-amino-3-(4-methoxyphenyl)-1-pyrrolidin-1-ylpropan-1-one
CID 142904155
(2S)-1-[(2R)-2-amino-3-(4-methoxyphenyl)propanoyl]azetidine-2-carboxylic acid
CID 22958434
(E)-N-[1-[(2S)-2-cyanopyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 57340462
(2S)-1-[(2S)-2-amino-3-[4-[(3R)-3-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]butoxy]phenyl]propanoyl]pyrrolidine-2-carbonitrile
CID 25221566
tert-butyl N-[(2R)-1-[(2S)-2-cyanopyrrolidin-1-yl]-3-[(4-methoxyphenyl)methylsulfonyl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 91318497
3-(4-methoxyphenyl)-2-methyl-1-(2-methylpyrrolidin-1-yl)propan-1-one
CID 156646032
(2S)-2-amino-3-(4-methoxyphenyl)-1-morpholin-4-ylpropan-1-one
CID 54322087
methyl 1-[(2S)-2-amino-3-phenylpropanoyl]pyrrolidine-2-carboxylate
CID 61163138
(2S)-1-[2-amino-3-(5-methyl-1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonitrile
CID 12002728
(2S)-1-[(2R)-2-amino-3-(1-methylindol-3-yl)propanoyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 12002638

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile?
The IUPAC name of (2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile (CID 72697063) is (2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile.
What is the SMILES notation for (2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile?
The canonical SMILES for (2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile is COc1ccc(C[C@H](N)C(=O)N2CCC[C@H]2C#N)cc1.
What is the InChIKey of (2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile?
The InChIKey is FMRJGYVHQYUQQA-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-20-13-6-4-11(5-7-13)9-14(17)15(19)18-8-2-3-12(18)10-16/h4-7,12,14H,2-3,8-9,17H2,1H3/t12-,14-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile?
(2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile has a molecular weight of 273.34 g/mol, XLogP of 1.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-amino-3-(4-methoxyphenyl)propanoyl]pyrrolidine-2-carbonitrile is sourced from PubChem (CID 72697063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).