2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid

C12H19NO3 — CID 77103475

IUPAC2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC=CC(=O)NCC1CCCCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-5-11(14)13-8-9-6-3-4-7-10(9)12(15)16/h2,5,9-10H,3-4,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyFJFVRRWFUMYAQJ-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.57
Rot. Bonds4

About 2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid

2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 77103475) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID77103475
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid
SMILESCC=CC(=O)NCC1CCCCC1C(=O)O
InChIInChI=1S/C12H19NO3/c1-2-5-11(14)13-8-9-6-3-4-7-10(9)12(15)16/h2,5,9-10H,3-4,6-8H2,1H3,(H,13,14)(H,15,16)
InChIKeyFJFVRRWFUMYAQJ-UHFFFAOYSA-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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(hydroxymethyl)cyclohexyl]methyl]but-2-enamide
CID 77104592
2-[[(2,2,3,3-tetramethylcyclopropanecarbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 66477997
trans-(1S,2R)-2-[(3-chloropropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 108755885
trans-(1S,2R)-2-[[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 108755838
trans-(1R,2S)-2-(formamidomethyl)cyclopentane-1-carboxylic acid
CID 130649468
(E)-N-(cyclopropylmethyl)but-2-enamide
CID 22978312
trans-(1S,2R)-2-[[(2-cyanoacetyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 108755758
2-[[[2-(2-methoxyethylamino)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79290747
2-[[3-(furan-2-yl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
CID 77103563
2-[[3-(2-bromophenyl)prop-2-enoylamino]methyl]cyclopentane-1-carboxylic acid
CID 77103572
2-[[[2-methyl-3-(methylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 79203111
2-[[(2,2-dimethylcyclopropanecarbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 107000450

Frequently Asked Questions

What is the IUPAC name of 2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid (CID 77103475) is 2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid is CC=CC(=O)NCC1CCCCC1C(=O)O.
What is the InChIKey of 2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FJFVRRWFUMYAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-5-11(14)13-8-9-6-3-4-7-10(9)12(15)16/h2,5,9-10H,3-4,6-8H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid?
2-[(but-2-enoylamino)methyl]cyclohexane-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 2-[(but-2-enoylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 77103475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).