(1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

C12H17NO5 — CID 93379056

IUPAC(1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)CN(C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C12H17NO5/c1-13(7-10(14)18-2)11(15)8-5-3-4-6-9(8)12(16)17/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyWKBOVCUFJDXYOS-BDAKNGLRSA-N
MW255.27 g/mol
LogP0.28
Rot. Bonds4

About (1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 93379056) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is (1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID93379056
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name(1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOC(=O)CN(C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C12H17NO5/c1-13(7-10(14)18-2)11(15)8-5-3-4-6-9(8)12(16)17/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)/t8-,9+/m1/s1
InChIKeyWKBOVCUFJDXYOS-BDAKNGLRSA-N
XLogP0.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.28
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-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 93379056) is (1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is COC(=O)CN(C)C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is WKBOVCUFJDXYOS-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H17NO5/c1-13(7-10(14)18-2)11(15)8-5-3-4-6-9(8)12(16)17/h3-4,8-9H,5-7H2,1-2H3,(H,16,17)/t8-,9+/m1/s1.
What are the key properties of (1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[(2-methoxy-2-oxoethyl)-methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 93379056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).