N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide

C19H24N4O3 — CID 72912370

IUPACN-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
SMILESN#CC1(C(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2c2ccccc2)CCOCC1
InChIInChI=1S/C19H24N4O3/c20-13-19(6-8-26-9-7-19)18(25)22-16-11-23(12-17(21)24)10-15(16)14-4-2-1-3-5-14/h1-5,15-16H,6-12H2,(H2,21,24)(H,22,25)/t15-,16+/m1/s1
InChIKeyIHTISYYBBQHCFH-CVEARBPZSA-N
MW356.43 g/mol
LogP0.38
Rot. Bonds5

About N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide

N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide (PubChem CID 72912370) has the molecular formula C19H24N4O3 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
PubChem CID72912370
Molecular FormulaC19H24N4O3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC NameN-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide
SMILESN#CC1(C(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2c2ccccc2)CCOCC1
InChIInChI=1S/C19H24N4O3/c20-13-19(6-8-26-9-7-19)18(25)22-16-11-23(12-17(21)24)10-15(16)14-4-2-1-3-5-14/h1-5,15-16H,6-12H2,(H2,21,24)(H,22,25)/t15-,16+/m1/s1
InChIKeyIHTISYYBBQHCFH-CVEARBPZSA-N
XLogP0.38
TPSA108.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide with MolForge

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Related Compounds

4-Amino-N-[(1S)-1-cyano-2-(4'-cyano[1,1'-biphenyl]-4-yl)ethyl]tetrahydro-2H-pyran-4-carboxamide
CID 49783666
3-[2-(2-Cyano-(S)-pyrrolidin-1-yl)-2-oxoethylamino]-N-phenethylpropionamide
CID 11566106
(S)-3-Amino-N-(1-benzyl-2-methyl-propyl)-4-((S)-2-cyano-pyrrolidin-1-yl)-4-oxo-butyramide
CID 24785152
4-amino-N-[(1S)-1-cyano-2-(4-phenylphenyl)ethyl]oxane-4-carboxamide
CID 66645269
N-(4-Phenyl-tetrahydro-pyran-4-ylmethyl)-2-pyrrolidin-1-yl-acetamide
CID 6603489
3-({2-[(2S)-2-Cyanopyrrolidin-1-yl]-2-oxoethyl}amino)-3-methyl-N-[trans-2-phenylcyclopropyl]butanamide
CID 44565466
(S)-3-(2-(2-cyanopyrrolidin-1-yl)-2-oxoethylamino)-3-methyl-N-(2-methyl-1-phenylpropan-2-yl)butanamide
CID 44418216
US9994546, Example 114
CID 118297901
US9994546, Example 108
CID 118297942
US9994546, Example 115
CID 118297948
US9670210, Example 38 (1R,2S) inverted question markN-[(4-(methoxymethyl)-1-{[(2S)-1-methylpyrrolidin-2-yl]carbonyl}piperidin-4-yl)methyl]-2-phenylcyclopropanamine
CID 118302794
2-(diethylamino)-N-[(4-phenyloxan-4-yl)methyl]propanamide hydrochloride
CID 2920948

Frequently Asked Questions

What is the IUPAC name of N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide?
The IUPAC name of N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide (CID 72912370) is N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide.
What is the SMILES notation for N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide?
The canonical SMILES for N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide is N#CC1(C(=O)N[C@H]2CN(CC(N)=O)C[C@@H]2c2ccccc2)CCOCC1.
What is the InChIKey of N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide?
The InChIKey is IHTISYYBBQHCFH-CVEARBPZSA-N. The full InChI is InChI=1S/C19H24N4O3/c20-13-19(6-8-26-9-7-19)18(25)22-16-11-23(12-17(21)24)10-15(16)14-4-2-1-3-5-14/h1-5,15-16H,6-12H2,(H2,21,24)(H,22,25)/t15-,16+/m1/s1.
What are the key properties of N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide?
N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 0.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-1-(2-amino-2-oxoethyl)-4-phenylpyrrolidin-3-yl]-4-cyanooxane-4-carboxamide is sourced from PubChem (CID 72912370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).