methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate

C13H27NO2 — CID 79623539

IUPACmethyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
SMILESCCCCCC(C)NCC(C)(C)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-6-7-8-9-11(2)14-10-13(3,4)12(15)16-5/h11,14H,6-10H2,1-5H3
InChIKeyRMVIHVIQWYPEIG-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.74
Rot. Bonds8

About methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate

methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate (PubChem CID 79623539) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate.

Molecular Properties

Compound Namemethyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
PubChem CID79623539
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namemethyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate
SMILESCCCCCC(C)NCC(C)(C)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-6-7-8-9-11(2)14-10-13(3,4)12(15)16-5/h11,14H,6-10H2,1-5H3
InChIKeyRMVIHVIQWYPEIG-UHFFFAOYSA-N
XLogP2.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.36
LogP ≤ 52.74
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

2,2-dimethyl-3-(octan-2-ylamino)propanoic acid
CID 79623645
methyl 2,2-dimethyl-3-(5-methylhexan-2-ylamino)propanoate
CID 79624794
methyl 3-(1-hydroxypropan-2-ylamino)-2,2-dimethylpropanoate
CID 79623523
N-(2-methoxy-2-methylpropyl)nonan-2-amine
CID 104759526
methyl 2,2,3-trimethylhexadecanoate
CID 87793421
2-methyl-1-[[(2R)-nonan-2-yl]amino]propan-2-ol
CID 98118384
methyl 2-hydroxy-2-methyl-3-(pentan-2-ylamino)propanoate
CID 104643624
methyl (3S)-3-hydroxy-2,2-dimethyloctanoate
CID 101168876
methyl 3-decyl-2,2-dimethyltridecanoate
CID 175420774
dimethyl 2-decan-2-yl-2-methylpropanedioate
CID 139764919
tert-butyl 2-(heptan-2-ylamino)acetate
CID 60680829
methyl 2-hydroxy-3-(5-hydroxypentan-2-ylamino)-2-methylpropanoate
CID 104644757

Frequently Asked Questions

What is the IUPAC name of methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate?
The IUPAC name of methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate (CID 79623539) is methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate.
What is the SMILES notation for methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate?
The canonical SMILES for methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate is CCCCCC(C)NCC(C)(C)C(=O)OC.
What is the InChIKey of methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate?
The InChIKey is RMVIHVIQWYPEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-7-8-9-11(2)14-10-13(3,4)12(15)16-5/h11,14H,6-10H2,1-5H3.
What are the key properties of methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate?
methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate has a molecular weight of 229.36 g/mol, XLogP of 2.74, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(heptan-2-ylamino)-2,2-dimethylpropanoate is sourced from PubChem (CID 79623539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).