(1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid

C12H14N2O4 — CID 166249928

IUPAC(1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc(C(=O)N[C@H]2C=CC[C@H](C(=O)O)C2)no1
InChIInChI=1S/C12H14N2O4/c1-7-5-10(14-18-7)11(15)13-9-4-2-3-8(6-9)12(16)17/h2,4-5,8-9H,3,6H2,1H3,(H,13,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyINFHPYXCTRXBLQ-IUCAKERBSA-N
MW250.25 g/mol
LogP1.13
Rot. Bonds3

About (1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid

(1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 166249928) has the molecular formula C12H14N2O4 and a molecular weight of 250.25 g/mol. Its IUPAC name is (1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid
PubChem CID166249928
Molecular FormulaC12H14N2O4
Molecular Weight250.25 g/mol
Exact Mass250.10
IUPAC Name(1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid
SMILESCc1cc(C(=O)N[C@H]2C=CC[C@H](C(=O)O)C2)no1
InChIInChI=1S/C12H14N2O4/c1-7-5-10(14-18-7)11(15)13-9-4-2-3-8(6-9)12(16)17/h2,4-5,8-9H,3,6H2,1H3,(H,13,15)(H,16,17)/t8-,9-/m0/s1
InChIKeyINFHPYXCTRXBLQ-IUCAKERBSA-N
XLogP1.13
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid (CID 166249928) is (1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid is Cc1cc(C(=O)N[C@H]2C=CC[C@H](C(=O)O)C2)no1.
What is the InChIKey of (1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is INFHPYXCTRXBLQ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H14N2O4/c1-7-5-10(14-18-7)11(15)13-9-4-2-3-8(6-9)12(16)17/h2,4-5,8-9H,3,6H2,1H3,(H,13,15)(H,16,17)/t8-,9-/m0/s1.
What are the key properties of (1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid?
(1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 250.25 g/mol, XLogP of 1.13, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-5-[(5-methyl-1,2-oxazole-3-carbonyl)amino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 166249928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).