4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid

C12H17NO5 — CID 2055304

IUPAC4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)/C=C/C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H17NO5/c14-10(5-6-11(15)16)13-7-8-1-3-9(4-2-8)12(17)18/h5-6,8-9H,1-4,7H2,(H,13,14)(H,15,16)(H,17,18)/b6-5+
InChIKeyXFEDBGCHJRFAAA-AATRIKPKSA-N
MW255.27 g/mol
LogP0.63
Rot. Bonds5

About 4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid

4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 2055304) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID2055304
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)/C=C/C(=O)NCC1CCC(C(=O)O)CC1
InChIInChI=1S/C12H17NO5/c14-10(5-6-11(15)16)13-7-8-1-3-9(4-2-8)12(17)18/h5-6,8-9H,1-4,7H2,(H,13,14)(H,15,16)(H,17,18)/b6-5+
InChIKeyXFEDBGCHJRFAAA-AATRIKPKSA-N
XLogP0.63
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.63
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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Frequently Asked Questions

What is the IUPAC name of 4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid (CID 2055304) is 4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid is O=C(O)/C=C/C(=O)NCC1CCC(C(=O)O)CC1.
What is the InChIKey of 4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is XFEDBGCHJRFAAA-AATRIKPKSA-N. The full InChI is InChI=1S/C12H17NO5/c14-10(5-6-11(15)16)13-7-8-1-3-9(4-2-8)12(17)18/h5-6,8-9H,1-4,7H2,(H,13,14)(H,15,16)(H,17,18)/b6-5+.
What are the key properties of 4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid?
4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 255.27 g/mol, XLogP of 0.63, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(E)-3-carboxyprop-2-enoyl]amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 2055304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).