1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid

C18H23N3O4 — CID 122013456

IUPAC1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C2=NOC(CNC(=O)N3CCC(C(=O)O)CC3)C2)cc1
InChIInChI=1S/C18H23N3O4/c1-12-2-4-13(5-3-12)16-10-15(25-20-16)11-19-18(24)21-8-6-14(7-9-21)17(22)23/h2-5,14-15H,6-11H2,1H3,(H,19,24)(H,22,23)
InChIKeyYCCVCRMWJYVAGR-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.99
Rot. Bonds4

About 1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid

1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid (PubChem CID 122013456) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid
PubChem CID122013456
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C2=NOC(CNC(=O)N3CCC(C(=O)O)CC3)C2)cc1
InChIInChI=1S/C18H23N3O4/c1-12-2-4-13(5-3-12)16-10-15(25-20-16)11-19-18(24)21-8-6-14(7-9-21)17(22)23/h2-5,14-15H,6-11H2,1H3,(H,19,24)(H,22,23)
InChIKeyYCCVCRMWJYVAGR-UHFFFAOYSA-N
XLogP1.99
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 124709444
1-[[3-(2,3-dihydro-1-benzofuran-5-yl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122013535
N-methyl-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 42789312
ethyl 4-[[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]piperidine-1-carboxylate
CID 75511031
1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea
CID 119051656
tert-butyl 4-[4-[5-(acetamidomethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]piperazine-1-carboxylate
CID 20619496
N-methyl-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]cyclopropanecarboxamide
CID 24715343
1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 100741697
N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 167894639
(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
CID 29078820
(2R)-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-pyridin-3-yloxypropanamide
CID 125141361
N-[[3-[4-[1-(2-hydroxyacetyl)-2,3,6,7-tetrahydroazepin-4-yl]phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 18698746

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid (CID 122013456) is 1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid is Cc1ccc(C2=NOC(CNC(=O)N3CCC(C(=O)O)CC3)C2)cc1.
What is the InChIKey of 1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid?
The InChIKey is YCCVCRMWJYVAGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-12-2-4-13(5-3-12)16-10-15(25-20-16)11-19-18(24)21-8-6-14(7-9-21)17(22)23/h2-5,14-15H,6-11H2,1H3,(H,19,24)(H,22,23).
What are the key properties of 1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid?
1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid has a molecular weight of 345.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122013456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).