(1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H21NO5 — CID 104962226

IUPAC(1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C1CC1
InChIInChI=1S/C15H21NO5/c1-2-21-13(17)9-16(10-7-8-10)14(18)11-5-3-4-6-12(11)15(19)20/h3-4,10-12H,2,5-9H2,1H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyXZPJOGDDRJIGIZ-NEPJUHHUSA-N
MW295.34 g/mol
LogP1.21
Rot. Bonds6

About (1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962226) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is (1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID104962226
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Name(1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCCOC(=O)CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C1CC1
InChIInChI=1S/C15H21NO5/c1-2-21-13(17)9-16(10-7-8-10)14(18)11-5-3-4-6-12(11)15(19)20/h3-4,10-12H,2,5-9H2,1H3,(H,19,20)/t11-,12+/m1/s1
InChIKeyXZPJOGDDRJIGIZ-NEPJUHHUSA-N
XLogP1.21
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.21
H-Bond Donors ≤ 51
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-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 104962226) is (1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CCOC(=O)CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C1CC1.
What is the InChIKey of (1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is XZPJOGDDRJIGIZ-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H21NO5/c1-2-21-13(17)9-16(10-7-8-10)14(18)11-5-3-4-6-12(11)15(19)20/h3-4,10-12H,2,5-9H2,1H3,(H,19,20)/t11-,12+/m1/s1.
What are the key properties of (1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[cyclopropyl-(2-ethoxy-2-oxoethyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).