3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid

C10H16N2O3 — CID 77006071

IUPAC3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCNC(=O)CC1
InChIInChI=1S/C10H16N2O3/c1-8(6-10(14)15)7-12-4-2-9(13)11-3-5-12/h6H,2-5,7H2,1H3,(H,11,13)(H,14,15)
InChIKeyKDHWETCFNKCXCA-UHFFFAOYSA-N
MW212.25 g/mol
LogP-0.16
Rot. Bonds3

About 3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid

3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid (PubChem CID 77006071) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
PubChem CID77006071
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCNC(=O)CC1
InChIInChI=1S/C10H16N2O3/c1-8(6-10(14)15)7-12-4-2-9(13)11-3-5-12/h6H,2-5,7H2,1H3,(H,11,13)(H,14,15)
InChIKeyKDHWETCFNKCXCA-UHFFFAOYSA-N
XLogP-0.16
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-0.16
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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Launch Full Analysis

Related Compounds

(Z)-4-[2-(dimethylamino)ethylamino]-3-methyl-4-oxobut-2-enoic acid
CID 150061340
(Z)-4-[2-(dimethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 39202606
(Z)-4-[2-(diethylamino)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 39202634
(Z)-2,3-dimethyl-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
CID 55169455
(Z)-4-[2-(azepan-1-yl)ethylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 55169839
(E)-4-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]-3-methylbut-2-enoic acid
CID 55236718
4-(1,4-Diazepan-1-yl)-4-oxobut-2-enoic acid
CID 61405567
1-(3-Methylbut-2-enoyl)-1,4-diazepan-5-one
CID 62045753
(E)-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
CID 63002904
(E)-4-oxo-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid
CID 63003220
(E)-4-(1,4-diazepan-1-yl)-3-methylbut-2-enoic acid
CID 63777247
2-[(5-Oxo-1,4-diazepan-1-yl)methyl]prop-2-enoic acid
CID 64114234

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
The IUPAC name of 3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid (CID 77006071) is 3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid.
What is the SMILES notation for 3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
The canonical SMILES for 3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid is CC(=CC(=O)O)CN1CCNC(=O)CC1.
What is the InChIKey of 3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
The InChIKey is KDHWETCFNKCXCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-8(6-10(14)15)7-12-4-2-9(13)11-3-5-12/h6H,2-5,7H2,1H3,(H,11,13)(H,14,15).
What are the key properties of 3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid?
3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid has a molecular weight of 212.25 g/mol, XLogP of -0.16, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(5-oxo-1,4-diazepan-1-yl)but-2-enoic acid is sourced from PubChem (CID 77006071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).