methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate

C14H22N2O4 — CID 145314582

IUPACmethyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate
SMILESCOC(=O)C/C=C\C(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C14H22N2O4/c1-20-14(19)8-5-6-12(17)15-9-11-16-10-4-2-3-7-13(16)18/h5-6H,2-4,7-11H2,1H3,(H,15,17)/b6-5-
InChIKeyONGRSPBOLGELJD-WAYWQWQTSA-N
MW282.34 g/mol
LogP0.62
Rot. Bonds6

About methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate

methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate (PubChem CID 145314582) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate
PubChem CID145314582
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Namemethyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate
SMILESCOC(=O)C/C=C\C(=O)NCCN1CCCCCC1=O
InChIInChI=1S/C14H22N2O4/c1-20-14(19)8-5-6-12(17)15-9-11-16-10-4-2-3-7-13(16)18/h5-6H,2-4,7-11H2,1H3,(H,15,17)/b6-5-
InChIKeyONGRSPBOLGELJD-WAYWQWQTSA-N
XLogP0.62
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate with MolForge

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Related Compounds

4-oxo-4-[2-(2-oxoazepan-1-yl)ethylamino]but-2-enoic acid
CID 157315369
(Z)-5-oxo-5-[6-(2-oxoazepan-1-yl)hexylamino]pent-3-enoic acid
CID 142474411
(Z)-4,5-dioxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]pent-2-enamide
CID 145315268
N-[2-(2-oxopiperidin-1-yl)ethyl]propanamide
CID 110722707
1-methoxy-3-[3-(2-oxoazepan-1-yl)propyl]urea
CID 78879528
1-[2-(ethylamino)ethyl]azocan-2-one
CID 61386984
N-[2-(2-oxopiperidin-1-yl)ethyl]-2,2-diphenylacetamide
CID 110722740
(Z)-4,4-dihydroxy-N-[6-(2-oxopyrrolidin-1-yl)hexyl]but-2-enamide
CID 135235066
2-chloro-N-[2-(2-oxopyrrolidin-1-yl)ethyl]acetamide
CID 166506421
1-[2-(tert-butylamino)ethyl]azepan-2-one
CID 61387620
ethyl 3-(2-oxoazepan-1-yl)propanoate
CID 14922094
2-(3-methoxyphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]acetamide
CID 110722800

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate?
The IUPAC name of methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate (CID 145314582) is methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate.
What is the SMILES notation for methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate?
The canonical SMILES for methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate is COC(=O)C/C=C\C(=O)NCCN1CCCCCC1=O.
What is the InChIKey of methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate?
The InChIKey is ONGRSPBOLGELJD-WAYWQWQTSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-20-14(19)8-5-6-12(17)15-9-11-16-10-4-2-3-7-13(16)18/h5-6H,2-4,7-11H2,1H3,(H,15,17)/b6-5-.
What are the key properties of methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate?
methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate has a molecular weight of 282.34 g/mol, XLogP of 0.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-5-oxo-5-[2-(2-oxoazepan-1-yl)ethylamino]pent-3-enoate is sourced from PubChem (CID 145314582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).