1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid

C12H18N2O4 — CID 156867846

IUPAC1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)NCC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H18N2O4/c1-2-9(15)13-8-10(16)14-12(11(17)18)6-4-3-5-7-12/h2H,1,3-8H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeySPHYQTZOGQEJRI-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.19
Rot. Bonds5

About 1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid

1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid (PubChem CID 156867846) has the molecular formula C12H18N2O4 and a molecular weight of 254.29 g/mol. Its IUPAC name is 1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid
PubChem CID156867846
Molecular FormulaC12H18N2O4
Molecular Weight254.29 g/mol
Exact Mass254.13
IUPAC Name1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid
SMILESC=CC(=O)NCC(=O)NC1(C(=O)O)CCCCC1
InChIInChI=1S/C12H18N2O4/c1-2-9(15)13-8-10(16)14-12(11(17)18)6-4-3-5-7-12/h2H,1,3-8H2,(H,13,15)(H,14,16)(H,17,18)
InChIKeySPHYQTZOGQEJRI-UHFFFAOYSA-N
XLogP0.19
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Acetamido-3-methylbutanoyl)amino]cyclohexane-1-carboxylic acid
CID 43358901
1-(Acryloylamino)cyclohexane-1-carboxylic acid
CID 13795973
1-[(2-Acetamidoacetyl)amino]cyclohexane-1-carboxylic acid
CID 24703745
6-[[2-Cyclohexyl-2-(2,5-dioxopyrrol-1-yl)acetyl]amino]hexanoic acid
CID 57241054
1-(Glycylamino)cyclohexane-1-carboxylic acid
CID 61158685
7-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]heptanoic acid
CID 134329081
6-[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid
CID 134329087
4-[[[2-Methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 134329088
(2S)-6-amino-2-(prop-2-enoylamino)heptanoic acid
CID 141349075
Sodium 7-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]heptanoate
CID 141753039
Sodium 4-[[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]methyl]cyclohexane-1-carboxylate
CID 141753043
Ethane;6-[[2-methyl-2-(prop-2-enoylamino)propanoyl]amino]hexanoic acid
CID 142609275

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid (CID 156867846) is 1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid is C=CC(=O)NCC(=O)NC1(C(=O)O)CCCCC1.
What is the InChIKey of 1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid?
The InChIKey is SPHYQTZOGQEJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4/c1-2-9(15)13-8-10(16)14-12(11(17)18)6-4-3-5-7-12/h2H,1,3-8H2,(H,13,15)(H,14,16)(H,17,18).
What are the key properties of 1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid?
1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid has a molecular weight of 254.29 g/mol, XLogP of 0.19, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(prop-2-enoylamino)acetyl]amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 156867846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).