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

C11H17NO4 — CID 104962101

IUPAC(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(CO)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO4/c1-7(6-13)12-10(14)8-4-2-3-5-9(8)11(15)16/h2-3,7-9,13H,4-6H2,1H3,(H,12,14)(H,15,16)/t7?,8-,9+/m1/s1
InChIKeyZTFJNZWPZMJZBO-ASODMVGOSA-N
MW227.26 g/mol
LogP0.15
Rot. Bonds4

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

(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (PubChem CID 104962101) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
PubChem CID104962101
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
SMILESCC(CO)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O
InChIInChI=1S/C11H17NO4/c1-7(6-13)12-10(14)8-4-2-3-5-9(8)11(15)16/h2-3,7-9,13H,4-6H2,1H3,(H,12,14)(H,15,16)/t7?,8-,9+/m1/s1
InChIKeyZTFJNZWPZMJZBO-ASODMVGOSA-N
XLogP0.15
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 124745374
(1S,6R)-6-(1-methoxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104961987
(1S,6R)-6-(1-cyclopropylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962458
(1S,6R)-6-(1-phenylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962407
6-(1-piperidin-1-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 60940827
2-[[(2S)-1-hydroxypropan-2-yl]carbamoyl]cyclopentane-1-carboxylic acid
CID 107214513
(1S,6R)-6-(1-cyclopropylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962000
(1S,6R)-6-(1-cyclobutylethylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962744
6-(2-methylpropoxycarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 82707131
(1S,6R)-6-(1-thiophen-2-ylpropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 104962113
6-(2-hydroxypropylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 60662049
(1S,6R)-6-[[(2S)-2-hydroxypropyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 39203617

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid (CID 104962101) is (1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is CC(CO)NC(=O)[C@@H]1CC=CC[C@@H]1C(=O)O.
What is the InChIKey of (1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ZTFJNZWPZMJZBO-ASODMVGOSA-N. The full InChI is InChI=1S/C11H17NO4/c1-7(6-13)12-10(14)8-4-2-3-5-9(8)11(15)16/h2-3,7-9,13H,4-6H2,1H3,(H,12,14)(H,15,16)/t7?,8-,9+/m1/s1.
What are the key properties of (1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 0.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-(1-hydroxypropan-2-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 104962101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).