(1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

C15H25NO3 — CID 58666340

IUPAC(1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C(C)C
InChIInChI=1S/C15H25NO3/c1-10(2)9-16(11(3)4)14(17)12-7-5-6-8-13(12)15(18)19/h5-6,10-13H,7-9H2,1-4H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyUFDYHGSNCGLHAV-OLZOCXBDSA-N
MW267.37 g/mol
LogP2.55
Rot. Bonds5

About (1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 58666340) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is (1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID58666340
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name(1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(C)CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C(C)C
InChIInChI=1S/C15H25NO3/c1-10(2)9-16(11(3)4)14(17)12-7-5-6-8-13(12)15(18)19/h5-6,10-13H,7-9H2,1-4H3,(H,18,19)/t12-,13+/m1/s1
InChIKeyUFDYHGSNCGLHAV-OLZOCXBDSA-N
XLogP2.55
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 58666340) is (1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(C)CN(C(=O)[C@@H]1CC=CC[C@@H]1C(=O)O)C(C)C.
What is the InChIKey of (1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is UFDYHGSNCGLHAV-OLZOCXBDSA-N. The full InChI is InChI=1S/C15H25NO3/c1-10(2)9-16(11(3)4)14(17)12-7-5-6-8-13(12)15(18)19/h5-6,10-13H,7-9H2,1-4H3,(H,18,19)/t12-,13+/m1/s1.
What are the key properties of (1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 267.37 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[2-methylpropyl(propan-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 58666340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).