methyl 2-(heptan-3-ylamino)-2-methylpropanoate

C12H25NO2 — CID 63944358

IUPACmethyl 2-(heptan-3-ylamino)-2-methylpropanoate
SMILESCCCCC(CC)NC(C)(C)C(=O)OC
InChIInChI=1S/C12H25NO2/c1-6-8-9-10(7-2)13-12(3,4)11(14)15-5/h10,13H,6-9H2,1-5H3
InChIKeyXHSQEHBWKAWOIE-UHFFFAOYSA-N
MW215.34 g/mol
LogP2.50
Rot. Bonds7

About methyl 2-(heptan-3-ylamino)-2-methylpropanoate

methyl 2-(heptan-3-ylamino)-2-methylpropanoate (PubChem CID 63944358) has the molecular formula C12H25NO2 and a molecular weight of 215.34 g/mol. Its IUPAC name is methyl 2-(heptan-3-ylamino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(heptan-3-ylamino)-2-methylpropanoate
PubChem CID63944358
Molecular FormulaC12H25NO2
Molecular Weight215.34 g/mol
Exact Mass215.19
IUPAC Namemethyl 2-(heptan-3-ylamino)-2-methylpropanoate
SMILESCCCCC(CC)NC(C)(C)C(=O)OC
InChIInChI=1S/C12H25NO2/c1-6-8-9-10(7-2)13-12(3,4)11(14)15-5/h10,13H,6-9H2,1-5H3
InChIKeyXHSQEHBWKAWOIE-UHFFFAOYSA-N
XLogP2.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.34
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(heptan-3-ylamino)-N,N,2-trimethylpropanamide
CID 115920256
methyl 2,2,3-trimethylheptanoate
CID 87200659
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
methyl 3-ethyl-2-hydroxy-2-propan-2-ylheptanoate
CID 79298011
methyl 2,2,3-trimethylhexadecanoate
CID 87793421
methyl (2S)-2-(heptan-3-ylamino)propanoate
CID 63944927
methyl 2-methyl-2-(3-methylbutan-2-ylamino)propanoate
CID 43726051
methyl 2-methoxy-2-methylhexanoate
CID 91619299
N-tert-butyl-2-(heptan-3-ylamino)propanamide
CID 115714332
methyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557745
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919

Frequently Asked Questions

What is the IUPAC name of methyl 2-(heptan-3-ylamino)-2-methylpropanoate?
The IUPAC name of methyl 2-(heptan-3-ylamino)-2-methylpropanoate (CID 63944358) is methyl 2-(heptan-3-ylamino)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(heptan-3-ylamino)-2-methylpropanoate?
The canonical SMILES for methyl 2-(heptan-3-ylamino)-2-methylpropanoate is CCCCC(CC)NC(C)(C)C(=O)OC.
What is the InChIKey of methyl 2-(heptan-3-ylamino)-2-methylpropanoate?
The InChIKey is XHSQEHBWKAWOIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2/c1-6-8-9-10(7-2)13-12(3,4)11(14)15-5/h10,13H,6-9H2,1-5H3.
What are the key properties of methyl 2-(heptan-3-ylamino)-2-methylpropanoate?
methyl 2-(heptan-3-ylamino)-2-methylpropanoate has a molecular weight of 215.34 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(heptan-3-ylamino)-2-methylpropanoate is sourced from PubChem (CID 63944358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).