methyl 7-(2-cyanopropan-2-ylamino)heptanoate

C12H22N2O2 — CID 25133168

IUPACmethyl 7-(2-cyanopropan-2-ylamino)heptanoate
SMILESCOC(=O)CCCCCCNC(C)(C)C#N
InChIInChI=1S/C12H22N2O2/c1-12(2,10-13)14-9-7-5-4-6-8-11(15)16-3/h14H,4-9H2,1-3H3
InChIKeyBNWDQQSTSUKCEX-UHFFFAOYSA-N
MW226.32 g/mol
LogP2.00
Rot. Bonds8

About methyl 7-(2-cyanopropan-2-ylamino)heptanoate

methyl 7-(2-cyanopropan-2-ylamino)heptanoate (PubChem CID 25133168) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is methyl 7-(2-cyanopropan-2-ylamino)heptanoate.

Molecular Properties

Compound Namemethyl 7-(2-cyanopropan-2-ylamino)heptanoate
PubChem CID25133168
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Namemethyl 7-(2-cyanopropan-2-ylamino)heptanoate
SMILESCOC(=O)CCCCCCNC(C)(C)C#N
InChIInChI=1S/C12H22N2O2/c1-12(2,10-13)14-9-7-5-4-6-8-11(15)16-3/h14H,4-9H2,1-3H3
InChIKeyBNWDQQSTSUKCEX-UHFFFAOYSA-N
XLogP2.00
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.00
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

bis(dimethyl decanedioate);dimethyl hexanedioate
CID 90703426
dimethyl dotriacontanedioate
CID 14325565
dimethyl tricosanedioate
CID 12632762
methyl 16-cyanohexadecanoate
CID 86171484
2-methyl-2-(pentylamino)propanenitrile
CID 28702643
methyl 14-hydroxytetradecanoate
CID 13245690
methyl 8-(chloroamino)octanoate
CID 130197424
dimethyl hexanedioate;stannane
CID 173290076
dimethyl hexanedioate;λ2-stannane
CID 173290075
methyl 4-(2-methylbutan-2-ylamino)butanoate
CID 43377779
methyl 6-[[6-[[6-[[6-[(6-methoxy-6-oxohexyl)amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexyl]amino]-6-oxohexanoate
CID 71625530
CID 162111833
CID 162111833

Frequently Asked Questions

What is the IUPAC name of methyl 7-(2-cyanopropan-2-ylamino)heptanoate?
The IUPAC name of methyl 7-(2-cyanopropan-2-ylamino)heptanoate (CID 25133168) is methyl 7-(2-cyanopropan-2-ylamino)heptanoate.
What is the SMILES notation for methyl 7-(2-cyanopropan-2-ylamino)heptanoate?
The canonical SMILES for methyl 7-(2-cyanopropan-2-ylamino)heptanoate is COC(=O)CCCCCCNC(C)(C)C#N.
What is the InChIKey of methyl 7-(2-cyanopropan-2-ylamino)heptanoate?
The InChIKey is BNWDQQSTSUKCEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,10-13)14-9-7-5-4-6-8-11(15)16-3/h14H,4-9H2,1-3H3.
What are the key properties of methyl 7-(2-cyanopropan-2-ylamino)heptanoate?
methyl 7-(2-cyanopropan-2-ylamino)heptanoate has a molecular weight of 226.32 g/mol, XLogP of 2.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-(2-cyanopropan-2-ylamino)heptanoate is sourced from PubChem (CID 25133168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).