methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate

C10H16N2O2 — CID 65480365

IUPACmethyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate
SMILESCOC(=O)CCNCC1(CC#N)CC1
InChIInChI=1S/C10H16N2O2/c1-14-9(13)2-7-12-8-10(3-4-10)5-6-11/h12H,2-5,7-8H2,1H3
InChIKeyMAAWJOREZRSHAG-UHFFFAOYSA-N
MW196.25 g/mol
LogP0.83
Rot. Bonds6

About methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate

methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate (PubChem CID 65480365) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate
PubChem CID65480365
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Namemethyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate
SMILESCOC(=O)CCNCC1(CC#N)CC1
InChIInChI=1S/C10H16N2O2/c1-14-9(13)2-7-12-8-10(3-4-10)5-6-11/h12H,2-5,7-8H2,1H3
InChIKeyMAAWJOREZRSHAG-UHFFFAOYSA-N
XLogP0.83
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[1-(cyanomethyl)cyclopropyl]methylamino]-N,N-diethylpropanamide
CID 113411333
2-[1-[[2-(2-methoxyethoxy)ethylamino]methyl]cyclopropyl]acetonitrile
CID 65496681
2-[1-[(4-hydroxybutylamino)methyl]cyclopropyl]acetonitrile
CID 106841881
2-[1-[(pentylamino)methyl]cyclopropyl]acetonitrile
CID 65479944
methyl 2-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 65498072
methyl 2-[[1-(cyanomethyl)cyclopropyl]methylsulfanyl]acetate
CID 65493645
methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(2-methoxyethyl)amino]propanoate
CID 113330804
2-[1-[(3-ethoxypropylamino)methyl]cyclopropyl]acetonitrile
CID 65480947
2-[1-[(4-hydroxypentylamino)methyl]cyclopropyl]acetonitrile
CID 106131749
methyl 2-[8-(cyanomethyl)-1,4-dioxaspiro[4.5]decan-8-yl]acetate
CID 178102236
ethyl 3-[[1-(hydroxymethyl)cyclopropyl]methylamino]propanoate
CID 115454884
2-[1-[(2-methylpropylamino)methyl]cyclopropyl]acetonitrile
CID 65481331

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate?
The IUPAC name of methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate (CID 65480365) is methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate.
What is the SMILES notation for methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate?
The canonical SMILES for methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate is COC(=O)CCNCC1(CC#N)CC1.
What is the InChIKey of methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate?
The InChIKey is MAAWJOREZRSHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-14-9(13)2-7-12-8-10(3-4-10)5-6-11/h12H,2-5,7-8H2,1H3.
What are the key properties of methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate?
methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate has a molecular weight of 196.25 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(cyanomethyl)cyclopropyl]methylamino]propanoate is sourced from PubChem (CID 65480365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).