N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide

C19H27N3O2 — CID 156894284

IUPACN-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide
SMILESCCCN(C(=O)C1CC(O)CN1C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27N3O2/c1-5-10-22(15-8-6-14(7-9-15)19(2,3)4)18(24)17-11-16(23)12-21(17)13-20/h6-9,16-17,23H,5,10-12H2,1-4H3
InChIKeyUKVXFUMRXYBRLY-UHFFFAOYSA-N
MW329.44 g/mol
LogP2.64
Rot. Bonds4

About N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide

N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide (PubChem CID 156894284) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide
PubChem CID156894284
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC NameN-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide
SMILESCCCN(C(=O)C1CC(O)CN1C#N)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H27N3O2/c1-5-10-22(15-8-6-14(7-9-15)19(2,3)4)18(24)17-11-16(23)12-21(17)13-20/h6-9,16-17,23H,5,10-12H2,1-4H3
InChIKeyUKVXFUMRXYBRLY-UHFFFAOYSA-N
XLogP2.64
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Related Compounds

N-(4-tert-butylphenyl)-1-cyano-N-[2-[2-(dimethylamino)ethylamino]-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156893275
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-1-(4-methyl-1,2,4-triazol-3-yl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894480
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-oxo-1-pyridin-3-yl-2-(pyridin-4-ylmethylamino)ethyl]pyrrolidine-2-carboxamide
CID 156894751
N-(4-tert-butylphenyl)-1-cyano-N-[(Z,3E)-1-[3-(dimethylamino)propylamino]-3-[(methylideneamino)methylidene]-1-oxohex-4-en-2-yl]-4-hydroxypyrrolidine-2-carboxamide
CID 156893089
N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-pyridin-3-ylethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894015
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-[2-[(2-methoxy-2-methylpropyl)amino]-2-oxo-1-pyridin-3-ylethyl]pyrrolidine-2-carboxamide
CID 166040424
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-(cyclohexylamino)-2-oxo-1-(4-propan-2-yl-1,2,4-triazol-3-yl)ethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166040322
1-[(4-tert-butylphenyl)methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351284
N-(4-tert-butylphenyl)-N-[1-(5-chloro-3-pyridinyl)-2-(cyclohexylamino)-2-oxoethyl]-1-cyano-4-hydroxypyrrolidine-2-carboxamide
CID 166040984
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(5-methyl-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 167550304
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[2-[(4,4-difluorocyclohexyl)amino]-1-(2-fluoro-3-pyridinyl)-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 156894421
(2R,4R)-N-(4-tert-butylphenyl)-1-cyano-N-[1-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-[(4,4-difluorocyclohexyl)amino]-2-oxoethyl]-4-hydroxypyrrolidine-2-carboxamide
CID 166040727

Frequently Asked Questions

What is the IUPAC name of N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide?
The IUPAC name of N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide (CID 156894284) is N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide?
The canonical SMILES for N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide is CCCN(C(=O)C1CC(O)CN1C#N)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide?
The InChIKey is UKVXFUMRXYBRLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-5-10-22(15-8-6-14(7-9-15)19(2,3)4)18(24)17-11-16(23)12-21(17)13-20/h6-9,16-17,23H,5,10-12H2,1-4H3.
What are the key properties of N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide?
N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide has a molecular weight of 329.44 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-tert-butylphenyl)-1-cyano-4-hydroxy-N-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 156894284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).