(E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate

C10H13N2O4- — CID 6928381

IUPAC(E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate
SMILESO=C([O-])/C=C/C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C10H14N2O4/c13-8(4-5-9(14)15)12-7-3-1-2-6-11-10(7)16/h4-5,7H,1-3,6H2,(H,11,16)(H,12,13)(H,14,15)/p-1/b5-4+/t7-/m0/s1
InChIKeyFRJXIXDOYXQZRB-KPJROHGDSA-M
MW225.22 g/mol
LogP-1.92
Rot. Bonds3

About (E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate

(E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate (PubChem CID 6928381) has the molecular formula C10H13N2O4- and a molecular weight of 225.22 g/mol. Its IUPAC name is (E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate.

Molecular Properties

Compound Name(E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate
PubChem CID6928381
Molecular FormulaC10H13N2O4-
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Name(E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate
SMILESO=C([O-])/C=C/C(=O)N[C@H]1CCCCNC1=O
InChIInChI=1S/C10H14N2O4/c13-8(4-5-9(14)15)12-7-3-1-2-6-11-10(7)16/h4-5,7H,1-3,6H2,(H,11,16)(H,12,13)(H,14,15)/p-1/b5-4+/t7-/m0/s1
InChIKeyFRJXIXDOYXQZRB-KPJROHGDSA-M
XLogP-1.92
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 5-1.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate with MolForge

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Related Compounds

(2-oxoazepan-3-yl)carbamic acid
CID 18612606
N-(2-oxopiperidin-3-yl)prop-2-enamide
CID 62092726
(Z)-N-(2-oxoazepan-3-yl)pent-3-enamide
CID 143446170
N-(2-oxoazepan-3-yl)pyrrolidine-2-carboxamide
CID 43704078
4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]butanoic acid
CID 6930772
3-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)phenyl]-N-(2-oxoazepan-3-yl)prop-2-enamide
CID 55683210
1-cyclohexyl-3-(2-oxopiperidin-3-yl)urea
CID 110472697
N-[(3S)-2-oxoazepan-3-yl]octadecanamide
CID 11246417
6-amino-N-(2-oxoazepan-3-yl)hexanamide
CID 43704092
ethyl N-[(3R)-2-oxoazepan-3-yl]carbamate
CID 10821898
1-amino-N-(2-oxoazepan-3-yl)cyclohexane-1-carboxamide
CID 43704094
2,2,3,3,4,4,4-heptafluoro-N-(2-oxoazepan-3-yl)butanamide
CID 122206979

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate?
The IUPAC name of (E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate (CID 6928381) is (E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate.
What is the SMILES notation for (E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate?
The canonical SMILES for (E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate is O=C([O-])/C=C/C(=O)N[C@H]1CCCCNC1=O.
What is the InChIKey of (E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate?
The InChIKey is FRJXIXDOYXQZRB-KPJROHGDSA-M. The full InChI is InChI=1S/C10H14N2O4/c13-8(4-5-9(14)15)12-7-3-1-2-6-11-10(7)16/h4-5,7H,1-3,6H2,(H,11,16)(H,12,13)(H,14,15)/p-1/b5-4+/t7-/m0/s1.
What are the key properties of (E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate?
(E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate has a molecular weight of 225.22 g/mol, XLogP of -1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[[(3S)-2-oxoazepan-3-yl]amino]but-2-enoate is sourced from PubChem (CID 6928381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).