1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid

C17H18N2O4 — CID 166258805

IUPAC1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid
SMILESCc1noc(C)c1CNC(=O)C1(C(=O)O)CC1c1ccccc1
InChIInChI=1S/C17H18N2O4/c1-10-13(11(2)23-19-10)9-18-15(20)17(16(21)22)8-14(17)12-6-4-3-5-7-12/h3-7,14H,8-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyIENRYTDQIXMQDN-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.17
Rot. Bonds5

About 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 166258805) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID166258805
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid
SMILESCc1noc(C)c1CNC(=O)C1(C(=O)O)CC1c1ccccc1
InChIInChI=1S/C17H18N2O4/c1-10-13(11(2)23-19-10)9-18-15(20)17(16(21)22)8-14(17)12-6-4-3-5-7-12/h3-7,14H,8-9H2,1-2H3,(H,18,20)(H,21,22)
InChIKeyIENRYTDQIXMQDN-UHFFFAOYSA-N
XLogP2.17
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

trans-(1S,2S)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-phenylcyclopropane-1-carboxamide
CID 97314365
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-[(1R,2R)-2-phenylcyclopropyl]urea
CID 95302935
1-[(R)-cyclopropyl(phenyl)methyl]-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
CID 97314286
1-amino-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]cyclobutane-1-carboxamide
CID 81168317
1-[[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]methyl]cyclopentane-1-carboxylic acid
CID 115434434
N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-ethylpyrrolidine-3-carboxamide
CID 79236791
N-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-oxoethyl]benzamide
CID 47935404
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-(2-phenoxyethyl)urea
CID 47863203
1-cyclopropyl-3-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]urea
CID 47850579
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoylamino]cyclohexane-1-carboxylic acid
CID 79234307
N-benzyl-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 18194355
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-3-phenylthiourea
CID 47950220

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid (CID 166258805) is 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid is Cc1noc(C)c1CNC(=O)C1(C(=O)O)CC1c1ccccc1.
What is the InChIKey of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is IENRYTDQIXMQDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-10-13(11(2)23-19-10)9-18-15(20)17(16(21)22)8-14(17)12-6-4-3-5-7-12/h3-7,14H,8-9H2,1-2H3,(H,18,20)(H,21,22).
What are the key properties of 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid?
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 314.34 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dimethyl-1,2-oxazol-4-yl)methylcarbamoyl]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 166258805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).