(3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid

C18H21N3O5 — CID 68665205

IUPAC(3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid
SMILESCCOC(=O)c1ncn([C@@H]2CN(C(=O)O)CC[C@H]2O)c1-c1ccccc1
InChIInChI=1S/C18H21N3O5/c1-2-26-17(23)15-16(12-6-4-3-5-7-12)21(11-19-15)13-10-20(18(24)25)9-8-14(13)22/h3-7,11,13-14,22H,2,8-10H2,1H3,(H,24,25)/t13-,14-/m1/s1
InChIKeyQMVCVXDQJTYNSG-ZIAGYGMSSA-N
MW359.38 g/mol
LogP2.01
Rot. Bonds4

About (3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid

(3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid (PubChem CID 68665205) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid
PubChem CID68665205
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid
SMILESCCOC(=O)c1ncn([C@@H]2CN(C(=O)O)CC[C@H]2O)c1-c1ccccc1
InChIInChI=1S/C18H21N3O5/c1-2-26-17(23)15-16(12-6-4-3-5-7-12)21(11-19-15)13-10-20(18(24)25)9-8-14(13)22/h3-7,11,13-14,22H,2,8-10H2,1H3,(H,24,25)/t13-,14-/m1/s1
InChIKeyQMVCVXDQJTYNSG-ZIAGYGMSSA-N
XLogP2.01
TPSA104.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(1R,2R)-2-methylcyclohexyl]-5-phenylimidazole-4-carboxylate
CID 70278098
ethyl 1-(4-hydroxypiperidin-3-yl)-5-phenylimidazole-4-carboxylate;hydrochloride
CID 68664082
methyl 1-[(1S,2S)-2-hydroxycyclopentyl]-5-phenylimidazole-4-carboxylate
CID 68989004
(3R)-4-[1-[(1S,2S)-2-(3-aminopropoxy)cyclohexyl]-5-phenylimidazole-4-carbonyl]-3-benzylpiperazine-1-carboxylic acid
CID 68989707
ethyl 1-[(4-hydroxyoxan-4-yl)methyl]-5-phenylimidazole-4-carboxylate
CID 59324668
ethyl 1-[(1S,2S)-1-hydroxy-3-methoxy-1-phenylpropan-2-yl]-5-phenylimidazole-4-carboxylate
CID 59325036
(3R)-3-(2,2-dimethyl-1-phenylpropyl)-4-[1-(4-hydroxyoxan-3-yl)-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68665600
ethyl 1-methyl-5-(4-methylphenyl)imidazole-4-carboxylate
CID 14735438
ethyl 5-phenyl-1-propan-2-yltriazole-4-carboxylate
CID 103104608
(3R)-3-benzyl-4-[1-[(1S,2R)-2-(ethylcarbamoylamino)cyclohexyl]-5-phenylimidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68989912
ethyl 1-[(1S)-2-ethyl-2-hydroxy-1-phenylbutyl]-5-phenylimidazole-4-carboxylate
CID 59324725
(3R)-3-benzyl-4-[5-phenyl-1-[(1S,2S)-2-prop-2-enoxycyclohexyl]imidazole-4-carbonyl]piperazine-1-carboxylic acid
CID 68992214

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid?
The IUPAC name of (3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid (CID 68665205) is (3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid.
What is the SMILES notation for (3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid?
The canonical SMILES for (3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid is CCOC(=O)c1ncn([C@@H]2CN(C(=O)O)CC[C@H]2O)c1-c1ccccc1.
What is the InChIKey of (3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid?
The InChIKey is QMVCVXDQJTYNSG-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-2-26-17(23)15-16(12-6-4-3-5-7-12)21(11-19-15)13-10-20(18(24)25)9-8-14(13)22/h3-7,11,13-14,22H,2,8-10H2,1H3,(H,24,25)/t13-,14-/m1/s1.
What are the key properties of (3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid?
(3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid has a molecular weight of 359.38 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3-(4-ethoxycarbonyl-5-phenylimidazol-1-yl)-4-hydroxypiperidine-1-carboxylic acid is sourced from PubChem (CID 68665205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).