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

C12H19NO3 — CID 124745374

IUPAC(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC[C@H](C)NC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-8(2)13-11(14)9-6-4-5-7-10(9)12(15)16/h4-5,8-10H,3,6-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-,10+/m0/s1
InChIKeyFYTSGHDTYDVNGZ-LPEHRKFASA-N
MW225.29 g/mol
LogP1.57
Rot. Bonds4

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

(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 124745374) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID124745374
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC[C@H](C)NC(=O)[C@H]1CC=CC[C@H]1C(=O)O
InChIInChI=1S/C12H19NO3/c1-3-8(2)13-11(14)9-6-4-5-7-10(9)12(15)16/h4-5,8-10H,3,6-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-,10+/m0/s1
InChIKeyFYTSGHDTYDVNGZ-LPEHRKFASA-N
XLogP1.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(1-Propylpiperidin-4-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 6470296
6-[(Dibutylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 2884884
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
4-Chloro-6-[(cyclohexylamino)carbonyl]-3-cyclohexene-1-carboxylic acid
CID 2939304
6-Cyclohexylcarbamoyl-4-methyl-cyclohex-3-enecarboxylic acid
CID 3151041
6-{N-[3-(2-oxopyrrolidinyl)propyl]carbamoyl}cyclohex-3-enecarboxylic acid
CID 17379032
3-Cyclohexene-1-carboxylic acid, 6-(((3-(((2,5-dihydro-2,2,5,5-tetramethyl-1H-pyrrol-3-yl)carbonyl)amino)propyl)amino)carbonyl)-
CID 14458356
(1S,5S)-5-{[(tert-butoxy)carbonyl]amino}cyclohex-3-ene-1-carboxylic acid
CID 24720905
6-{[(2-Ethylhexyl)amino]carbonyl}-3-cyclohexene-1-carboxylic acid
CID 2932169

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 124745374) is (1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC[C@H](C)NC(=O)[C@H]1CC=CC[C@H]1C(=O)O.
What is the InChIKey of (1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is FYTSGHDTYDVNGZ-LPEHRKFASA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-8(2)13-11(14)9-6-4-5-7-10(9)12(15)16/h4-5,8-10H,3,6-7H2,1-2H3,(H,13,14)(H,15,16)/t8-,9-,10+/m0/s1.
What are the key properties of (1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 225.29 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-6-[[(2S)-butan-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 124745374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).