methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate

C13H25NO2 — CID 106489994

IUPACmethyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate
SMILESCCCCCC(CN)(CC1CC1)C(=O)OC
InChIInChI=1S/C13H25NO2/c1-3-4-5-8-13(10-14,12(15)16-2)9-11-6-7-11/h11H,3-10,14H2,1-2H3
InChIKeyUJEIALPKBYCKMK-UHFFFAOYSA-N
MW227.35 g/mol
LogP2.48
Rot. Bonds8

About methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate

methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate (PubChem CID 106489994) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate.

Molecular Properties

Compound Namemethyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate
PubChem CID106489994
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Namemethyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate
SMILESCCCCCC(CN)(CC1CC1)C(=O)OC
InChIInChI=1S/C13H25NO2/c1-3-4-5-8-13(10-14,12(15)16-2)9-11-6-7-11/h11H,3-10,14H2,1-2H3
InChIKeyUJEIALPKBYCKMK-UHFFFAOYSA-N
XLogP2.48
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-4-propoxybutanoate
CID 106489904
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)butanoate
CID 106489911
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-5-phenoxypentanoate
CID 106489963
methyl 2-(aminomethyl)-3-cyclopropyl-2-methylpropanoate
CID 106487865
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(3,4-dimethylphenyl)propanoate
CID 106489996
λ2-stannane;methyl 2,2-dibutylhexanoate
CID 174859558
2-[[4-(2-carboxy-2-ethylhexyl)cyclohexyl]methyl]-2-ethylhexanoic acid
CID 70237933
methyl 2-(cyclopropylmethylamino)-2-methylnonanoate
CID 54894023
2-(cyclopropylmethyl)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]octanoic acid
CID 106490219
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)-3-(1,3-thiazol-2-yl)propanoate
CID 106489927
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 5-amino-2,2-diethylpentanoate
CID 18784900

Frequently Asked Questions

What is the IUPAC name of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate?
The IUPAC name of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate (CID 106489994) is methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate.
What is the SMILES notation for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate?
The canonical SMILES for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate is CCCCCC(CN)(CC1CC1)C(=O)OC.
What is the InChIKey of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate?
The InChIKey is UJEIALPKBYCKMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-4-5-8-13(10-14,12(15)16-2)9-11-6-7-11/h11H,3-10,14H2,1-2H3.
What are the key properties of methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate?
methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate has a molecular weight of 227.35 g/mol, XLogP of 2.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(aminomethyl)-2-(cyclopropylmethyl)heptanoate is sourced from PubChem (CID 106489994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).