(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

C12H19NO4 — CID 104961987

IUPAC(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCOCC(C)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO4/c1-8(7-17-2)13-11(14)9-5-3-4-6-10(9)12(15)16/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)(H,15,16)/t8?,9-,10+/m1/s1
InChIKeyAUIWKTHRJVGIRC-XVBQNVSMSA-N
MW241.29 g/mol
LogP0.80
Rot. Bonds5

About (1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104961987) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104961987
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCOCC(C)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C12H19NO4/c1-8(7-17-2)13-11(14)9-5-3-4-6-10(9)12(15)16/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)(H,15,16)/t8?,9-,10+/m1/s1
InChIKeyAUIWKTHRJVGIRC-XVBQNVSMSA-N
XLogP0.80
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.80
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

6-(Propan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4659978
6-(Pentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4055137
6-Allylcarbamoyl-cyclohex-3-enecarboxylic acid
CID 350821
6-(Cyclohexylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2901796
6-{[(2-Ethylhexyl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid
CID 2932169
6-[(2-Methylcyclohexyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 4690722
6-(Cyclopentylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 2931920
4-[[(1S,4S,6S)-4-[2-(2-methoxyethylamino)-2-oxoethyl]-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]methylamino]-4-oxobutanoic acid
CID 45783869
methyl (2R)-2-[[(1S,2S)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate
CID 57179101
methyl (2R)-2-[[(1S,2R)-1-amino-2-(hydroxymethyl)cyclohex-3-ene-1-carbonyl]amino]-3-methylbutanoate
CID 102439204
6-[2-(2,2,2-Trifluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 63828896
6-[2-(2,2-Difluoroethoxy)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 103090699

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104961987) is (1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is COCC(C)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is AUIWKTHRJVGIRC-XVBQNVSMSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8(7-17-2)13-11(14)9-5-3-4-6-10(9)12(15)16/h3-4,8-10H,5-7H2,1-2H3,(H,13,14)(H,15,16)/t8?,9-,10+/m1/s1.
What are the key properties of (1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 0.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104961987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).