(3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

C25H28N4O4 — CID 155012974

IUPAC(3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESC/C(=N\OCCCCc1ccccc1)c1ccc(-c2noc([C@@H]3CCN(C(=O)O)C3)n2)cc1
InChIInChI=1S/C25H28N4O4/c1-18(27-32-16-6-5-9-19-7-3-2-4-8-19)20-10-12-21(13-11-20)23-26-24(33-28-23)22-14-15-29(17-22)25(30)31/h2-4,7-8,10-13,22H,5-6,9,14-17H2,1H3,(H,30,31)/b27-18+/t22-/m1/s1
InChIKeyCBZGZADBLOKGJQ-XHOYQDIRSA-N
MW448.52 g/mol
LogP4.97
Rot. Bonds9

About (3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid

(3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (PubChem CID 155012974) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is (3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
PubChem CID155012974
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name(3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
SMILESC/C(=N\OCCCCc1ccccc1)c1ccc(-c2noc([C@@H]3CCN(C(=O)O)C3)n2)cc1
InChIInChI=1S/C25H28N4O4/c1-18(27-32-16-6-5-9-19-7-3-2-4-8-19)20-10-12-21(13-11-20)23-26-24(33-28-23)22-14-15-29(17-22)25(30)31/h2-4,7-8,10-13,22H,5-6,9,14-17H2,1H3,(H,30,31)/b27-18+/t22-/m1/s1
InChIKeyCBZGZADBLOKGJQ-XHOYQDIRSA-N
XLogP4.97
TPSA101.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[3-[4-[C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012866
(E)-N-(4-phenylbutoxy)-1-[4-[5-[(3R)-pyrrolidin-3-yl]-1,2,4-oxadiazol-3-yl]phenyl]ethanimine
CID 154660733
(3R)-3-[3-[4-[(Z)-C-methyl-N-pentoxycarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012808
3-[3-[4-(C-methyl-N-phenylmethoxycarbonimidoyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155012856
(3R)-3-[3-[4-[(Z)-C-methyl-N-[(4-phenylphenyl)methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155013166
3-[3-(4-iodophenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid
CID 155012998
tert-butyl (3R)-3-[3-(4-nonylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 154660982
3-[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylic acid
CID 154385499
(3R)-3-[3-[4-[(E)-N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 155013026
3-[3-[4-[N-[(4-tert-butylphenyl)methoxy]-C-methylcarbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 155013027
(3R)-3-[3-[4-[C-methyl-N-[[4-(trifluoromethyl)phenyl]methoxy]carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 154661030
1-[3-(3-phenyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]-2-pyridin-3-ylethanone
CID 87053047

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid (CID 155012974) is (3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is C/C(=N\OCCCCc1ccccc1)c1ccc(-c2noc([C@@H]3CCN(C(=O)O)C3)n2)cc1.
What is the InChIKey of (3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
The InChIKey is CBZGZADBLOKGJQ-XHOYQDIRSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-18(27-32-16-6-5-9-19-7-3-2-4-8-19)20-10-12-21(13-11-20)23-26-24(33-28-23)22-14-15-29(17-22)25(30)31/h2-4,7-8,10-13,22H,5-6,9,14-17H2,1H3,(H,30,31)/b27-18+/t22-/m1/s1.
What are the key properties of (3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid?
(3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid has a molecular weight of 448.52 g/mol, XLogP of 4.97, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[3-[4-[(E)-C-methyl-N-(4-phenylbutoxy)carbonimidoyl]phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 155012974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).