(E)-4-(cycloheptylamino)but-2-enoic acid

C11H19NO2 — CID 103237236

IUPAC(E)-4-(cycloheptylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNC1CCCCCC1
InChIInChI=1S/C11H19NO2/c13-11(14)8-5-9-12-10-6-3-1-2-4-7-10/h5,8,10,12H,1-4,6-7,9H2,(H,13,14)/b8-5+
InChIKeyVTJAZLABEDUHTA-VMPITWQZSA-N
MW197.28 g/mol
LogP1.94
Rot. Bonds4

About (E)-4-(cycloheptylamino)but-2-enoic acid

(E)-4-(cycloheptylamino)but-2-enoic acid (PubChem CID 103237236) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is (E)-4-(cycloheptylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(cycloheptylamino)but-2-enoic acid
PubChem CID103237236
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name(E)-4-(cycloheptylamino)but-2-enoic acid
SMILESO=C(O)/C=C/CNC1CCCCCC1
InChIInChI=1S/C11H19NO2/c13-11(14)8-5-9-12-10-6-3-1-2-4-7-10/h5,8,10,12H,1-4,6-7,9H2,(H,13,14)/b8-5+
InChIKeyVTJAZLABEDUHTA-VMPITWQZSA-N
XLogP1.94
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.94
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

(E)-4-(oxan-4-ylamino)but-2-enoic acid
CID 103239318
(E)-4-[[(1R)-1-cycloheptylethyl]amino]but-2-enoic acid
CID 103257919
(E)-but-2-enoic acid;N-ethylcyclohexanamine
CID 70244613
(E)-4-(1-cyclopentylethylamino)but-2-enoic acid
CID 103251920
N'-cyclohexylprop-1-ene-1,3-diamine
CID 66721307
(E)-4-[[2-(hydroxymethyl)cyclopentyl]amino]but-2-enoic acid
CID 106362463
2-(cyclooctylamino)acetaldehyde
CID 54127694
acetic acid;N-ethylcyclohexanamine
CID 66685670
2-(cyclopentylamino)acetaldehyde
CID 21195530
(E)-4-(cyclobutylamino)but-2-en-1-ol
CID 115011424
sodium;2-(cyclohexylamino)acetic acid;hydroxide
CID 164959041
(E)-4-[2-(oxolan-2-yl)ethylamino]but-2-enoic acid
CID 103242463

Frequently Asked Questions

What is the IUPAC name of (E)-4-(cycloheptylamino)but-2-enoic acid?
The IUPAC name of (E)-4-(cycloheptylamino)but-2-enoic acid (CID 103237236) is (E)-4-(cycloheptylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-(cycloheptylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-(cycloheptylamino)but-2-enoic acid is O=C(O)/C=C/CNC1CCCCCC1.
What is the InChIKey of (E)-4-(cycloheptylamino)but-2-enoic acid?
The InChIKey is VTJAZLABEDUHTA-VMPITWQZSA-N. The full InChI is InChI=1S/C11H19NO2/c13-11(14)8-5-9-12-10-6-3-1-2-4-7-10/h5,8,10,12H,1-4,6-7,9H2,(H,13,14)/b8-5+.
What are the key properties of (E)-4-(cycloheptylamino)but-2-enoic acid?
(E)-4-(cycloheptylamino)but-2-enoic acid has a molecular weight of 197.28 g/mol, XLogP of 1.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(cycloheptylamino)but-2-enoic acid is sourced from PubChem (CID 103237236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).