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

C9H16N2O2 — CID 62343930

IUPAC(E)-4-(1,4-diazepan-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCCNCC1
InChIInChI=1S/C9H16N2O2/c12-9(13)3-1-6-11-7-2-4-10-5-8-11/h1,3,10H,2,4-8H2,(H,12,13)/b3-1+
InChIKeyDXPNPNWESOQVLZ-HNQUOIGGSA-N
MW184.24 g/mol
LogP-0.08
Rot. Bonds3

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

(E)-4-(1,4-diazepan-1-yl)but-2-enoic acid (PubChem CID 62343930) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is (E)-4-(1,4-diazepan-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,4-diazepan-1-yl)but-2-enoic acid
PubChem CID62343930
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name(E)-4-(1,4-diazepan-1-yl)but-2-enoic acid
SMILESO=C(O)/C=C/CN1CCCNCC1
InChIInChI=1S/C9H16N2O2/c12-9(13)3-1-6-11-7-2-4-10-5-8-11/h1,3,10H,2,4-8H2,(H,12,13)/b3-1+
InChIKeyDXPNPNWESOQVLZ-HNQUOIGGSA-N
XLogP-0.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 5-0.08
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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Related Compounds

2-[7-(carboxymethyl)-1,4,7,10-tetrazacyclotridec-1-yl]acetic acid
CID 143227014
(Z)-but-2-enedioic acid;1-ethylpiperazine
CID 175604137
(E)-4-morpholin-4-ylbut-2-enoic acid
CID 22466617
(E)-4-(4-ethylpiperazin-1-yl)but-2-enoic acid;hydrochloride
CID 138617521
2-[4,8-bis(carboxymethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 11036131
4-(4,4-dihydroxypiperidin-1-yl)but-2-enoic acid
CID 57011311
2-(1,5-diazocan-1-yl)acetic acid
CID 20839708
4-bromobut-2-enoic acid;piperidine
CID 67884820
(E)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)but-2-enoic acid
CID 131233401
5-(1,4-diazepan-1-yl)pentanoic acid
CID 61397954
4-(4-ethylpiperidin-1-yl)but-2-enoic acid
CID 76940583
2-[8-(2-amino-2-oxoethyl)-1,4,8,11-tetrazacyclotetradec-1-yl]acetic acid
CID 170568662

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,4-diazepan-1-yl)but-2-enoic acid?
The IUPAC name of (E)-4-(1,4-diazepan-1-yl)but-2-enoic acid (CID 62343930) is (E)-4-(1,4-diazepan-1-yl)but-2-enoic acid.
What is the SMILES notation for (E)-4-(1,4-diazepan-1-yl)but-2-enoic acid?
The canonical SMILES for (E)-4-(1,4-diazepan-1-yl)but-2-enoic acid is O=C(O)/C=C/CN1CCCNCC1.
What is the InChIKey of (E)-4-(1,4-diazepan-1-yl)but-2-enoic acid?
The InChIKey is DXPNPNWESOQVLZ-HNQUOIGGSA-N. The full InChI is InChI=1S/C9H16N2O2/c12-9(13)3-1-6-11-7-2-4-10-5-8-11/h1,3,10H,2,4-8H2,(H,12,13)/b3-1+.
What are the key properties of (E)-4-(1,4-diazepan-1-yl)but-2-enoic acid?
(E)-4-(1,4-diazepan-1-yl)but-2-enoic acid has a molecular weight of 184.24 g/mol, XLogP of -0.08, 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)but-2-enoic acid is sourced from PubChem (CID 62343930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).