(1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C13H19NO4 — CID 114118848

IUPAC(1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC1CC(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)C1
InChIInChI=1S/C13H19NO4/c1-18-9-6-8(7-9)14-12(15)10-4-2-3-5-11(10)13(16)17/h2-3,8-11H,4-7H2,1H3,(H,14,15)(H,16,17)/t8?,9?,10-,11+/m1/s1
InChIKeyQGUDSDFGTYDTAV-LXKPXOPUSA-N
MW253.30 g/mol
LogP0.95
Rot. Bonds4

About (1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 114118848) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID114118848
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC1CC(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)C1
InChIInChI=1S/C13H19NO4/c1-18-9-6-8(7-9)14-12(15)10-4-2-3-5-11(10)13(16)17/h2-3,8-11H,4-7H2,1H3,(H,14,15)(H,16,17)/t8?,9?,10-,11+/m1/s1
InChIKeyQGUDSDFGTYDTAV-LXKPXOPUSA-N
XLogP0.95
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
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
(1S,6S)-6-[(4-methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 51427698
(1S,6R)-6-[(1-acetylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962133
(1S,6R)-6-[(4-hydroxycyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 93365688
(1S,6R)-6-[(2-methoxycyclopentyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962368
(1S,6R)-6-(piperidin-4-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962268
(1S,6R)-6-[(1,2-dimethylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 104962614
(2R)-cyclohex-4-ene-1,2-dicarboxylic acid
CID 59116144
3-(3-methoxycyclobutyl)-1,1-dimethylurea
CID 104581744
6-(oxan-3-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 63363591
(1S,6R)-6-[[(1R,2S)-2-methylcyclohexyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 11894945
(1R,6S)-6-(ethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 40538429

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 114118848) is (1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is COC1CC(NC(=O)[C@@H]2CC=CC[C@@H]2C(=O)O)C1.
What is the InChIKey of (1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is QGUDSDFGTYDTAV-LXKPXOPUSA-N. The full InChI is InChI=1S/C13H19NO4/c1-18-9-6-8(7-9)14-12(15)10-4-2-3-5-11(10)13(16)17/h2-3,8-11H,4-7H2,1H3,(H,14,15)(H,16,17)/t8?,9?,10-,11+/m1/s1.
What are the key properties of (1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(3-methoxycyclobutyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 114118848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).