methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate

C12H22N2O3 — CID 119701294

IUPACmethyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)C1(N)CC1
InChIInChI=1S/C12H22N2O3/c1-17-10(15)6-4-2-3-5-9-14-11(16)12(13)7-8-12/h2-9,13H2,1H3,(H,14,16)
InChIKeyHGFUGVVSWQQIBU-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.72
Rot. Bonds8

About methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate

methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate (PubChem CID 119701294) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate.

Molecular Properties

Compound Namemethyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate
PubChem CID119701294
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Namemethyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate
SMILESCOC(=O)CCCCCCNC(=O)C1(N)CC1
InChIInChI=1S/C12H22N2O3/c1-17-10(15)6-4-2-3-5-9-14-11(16)12(13)7-8-12/h2-9,13H2,1H3,(H,14,16)
InChIKeyHGFUGVVSWQQIBU-UHFFFAOYSA-N
XLogP0.72
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[(1-aminocyclohexanecarbonyl)amino]propanoate;hydrochloride
CID 119291127
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
ethyl 3-[(1-aminocyclopropanecarbonyl)amino]propanoate;hydrochloride
CID 119708251
1-amino-N-(5,5-dimethylhexyl)cyclopropane-1-carboxamide
CID 119775725
1-amino-N-hexadecylcyclopentane-1-carboxamide;hydrochloride
CID 162369758
methyl 6-(2-aminopropanoylamino)hexanoate;hydrochloride
CID 119269481
7-[(4-aminooxane-4-carbonyl)amino]heptanoic acid
CID 115294507
1-amino-N-pentylcyclobutane-1-carboxamide
CID 81167514
1-amino-N-[4-(2-methoxyethoxy)butyl]cyclobutane-1-carboxamide
CID 113463827

Frequently Asked Questions

What is the IUPAC name of methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate?
The IUPAC name of methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate (CID 119701294) is methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate.
What is the SMILES notation for methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate?
The canonical SMILES for methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate is COC(=O)CCCCCCNC(=O)C1(N)CC1.
What is the InChIKey of methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate?
The InChIKey is HGFUGVVSWQQIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c1-17-10(15)6-4-2-3-5-9-14-11(16)12(13)7-8-12/h2-9,13H2,1H3,(H,14,16).
What are the key properties of methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate?
methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate has a molecular weight of 242.32 g/mol, XLogP of 0.72, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[(1-aminocyclopropanecarbonyl)amino]heptanoate is sourced from PubChem (CID 119701294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).