(E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid

C10H18N2O2 — CID 63777247

IUPAC(E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCCNCC1
InChIInChI=1S/C10H18N2O2/c1-9(7-10(13)14)8-12-5-2-3-11-4-6-12/h7,11H,2-6,8H2,1H3,(H,13,14)/b9-7+
InChIKeyQJDFFWSZOWSSLZ-VQHVLOKHSA-N
MW198.27 g/mol
LogP0.31
Rot. Bonds3

About (E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid

(E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid (PubChem CID 63777247) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is (E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid
PubChem CID63777247
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Name(E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid
SMILESC/C(=C\C(=O)O)CN1CCCNCC1
InChIInChI=1S/C10H18N2O2/c1-9(7-10(13)14)8-12-5-2-3-11-4-6-12/h7,11H,2-6,8H2,1H3,(H,13,14)/b9-7+
InChIKeyQJDFFWSZOWSSLZ-VQHVLOKHSA-N
XLogP0.31
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.31
H-Bond Donors ≤ 52
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 (E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid?
The IUPAC name of (E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid (CID 63777247) is (E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for (E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for (E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid is C/C(=C\C(=O)O)CN1CCCNCC1.
What is the InChIKey of (E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid?
The InChIKey is QJDFFWSZOWSSLZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-9(7-10(13)14)8-12-5-2-3-11-4-6-12/h7,11H,2-6,8H2,1H3,(H,13,14)/b9-7+.
What are the key properties of (E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid?
(E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid has a molecular weight of 198.27 g/mol, XLogP of 0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 63777247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).