(1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid

C14H20N2O3 — CID 167929344

IUPAC(1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)c1cc(CN[C@@H]2CC=CC[C@@H]2C(=O)O)on1
InChIInChI=1S/C14H20N2O3/c1-9(2)13-7-10(19-16-13)8-15-12-6-4-3-5-11(12)14(17)18/h3-4,7,9,11-12,15H,5-6,8H2,1-2H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyABZYSRYJOGLVAW-NWDGAFQWSA-N
MW264.32 g/mol
LogP2.31
Rot. Bonds5

About (1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid (PubChem CID 167929344) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is (1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid
PubChem CID167929344
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name(1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)c1cc(CN[C@@H]2CC=CC[C@@H]2C(=O)O)on1
InChIInChI=1S/C14H20N2O3/c1-9(2)13-7-10(19-16-13)8-15-12-6-4-3-5-11(12)14(17)18/h3-4,7,9,11-12,15H,5-6,8H2,1-2H3,(H,17,18)/t11-,12+/m0/s1
InChIKeyABZYSRYJOGLVAW-NWDGAFQWSA-N
XLogP2.31
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.31
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,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid (CID 167929344) is (1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid is CC(C)c1cc(CN[C@@H]2CC=CC[C@@H]2C(=O)O)on1.
What is the InChIKey of (1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ABZYSRYJOGLVAW-NWDGAFQWSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-9(2)13-7-10(19-16-13)8-15-12-6-4-3-5-11(12)14(17)18/h3-4,7,9,11-12,15H,5-6,8H2,1-2H3,(H,17,18)/t11-,12+/m0/s1.
What are the key properties of (1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 264.32 g/mol, XLogP of 2.31, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(3-propan-2-yl-1,2-oxazol-5-yl)methylamino]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 167929344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).