6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C13H19NO4 — CID 63363591

IUPAC6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NC1CCCOC1
InChIInChI=1S/C13H19NO4/c15-12(14-9-4-3-7-18-8-9)10-5-1-2-6-11(10)13(16)17/h1-2,9-11H,3-8H2,(H,14,15)(H,16,17)
InChIKeyBWLGHPRPBXHAKV-UHFFFAOYSA-N
MW253.30 g/mol
LogP0.95
Rot. Bonds3

About 6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 63363591) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID63363591
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)NC1CCCOC1
InChIInChI=1S/C13H19NO4/c15-12(14-9-4-3-7-18-8-9)10-5-1-2-6-11(10)13(16)17/h1-2,9-11H,3-8H2,(H,14,15)(H,16,17)
InChIKeyBWLGHPRPBXHAKV-UHFFFAOYSA-N
XLogP0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,6R)-6-(cyclopropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40569411
trans-(1S,2S)-2-methyl-N-[(3S)-oxan-3-yl]cyclopropane-1-carboxamide
CID 131113536
oxan-3-ylcarbamic acid
CID 68631624
[(3S)-oxan-3-yl]carbamic acid
CID 141364908
(1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 51427698
(1S,6R)-6-[(4-hydroxycyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93365688
(1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962268
(1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962133
N-(oxan-3-yl)acetamide
CID 55285282
(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11894945
(3S,4S)-1-(oxan-3-ylcarbamoyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122001084
(3S,4S)-1-[[(3R)-oxan-3-yl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122014555

Frequently Asked Questions

What is the IUPAC name of 6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 63363591) is 6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)NC1CCCOC1.
What is the InChIKey of 6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is BWLGHPRPBXHAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c15-12(14-9-4-3-7-18-8-9)10-5-1-2-6-11(10)13(16)17/h1-2,9-11H,3-8H2,(H,14,15)(H,16,17).
What are the key properties of 6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 63363591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).