4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate

C16H31NO4 — CID 91725908

IUPAC4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
SMILESCC(C)CCCOC(=O)C(C)N(C)C(=O)OCC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-12(2)9-8-10-20-14(18)13(3)17(7)15(19)21-11-16(4,5)6/h12-13H,8-11H2,1-7H3
InChIKeyKJGITFUBGMENTD-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.47
Rot. Bonds7

About 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate

4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate (PubChem CID 91725908) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate.

Molecular Properties

Compound Name4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
PubChem CID91725908
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Name4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
SMILESCC(C)CCCOC(=O)C(C)N(C)C(=O)OCC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-12(2)9-8-10-20-14(18)13(3)17(7)15(19)21-11-16(4,5)6/h12-13H,8-11H2,1-7H3
InChIKeyKJGITFUBGMENTD-UHFFFAOYSA-N
XLogP3.47
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732925
hexadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725916
propyl 2-[methyl(4-methylpentoxycarbonyl)amino]propanoate
CID 91718694
2-methylpropyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate
CID 91725907
4-methylpentyl 2-[methyl(prop-2-enoxycarbonyl)amino]propanoate
CID 91717705
2-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) oxalate
CID 6420396
4-methylpentyl 2-[methyl-[2-[methyl(prop-2-enoxycarbonyl)amino]propanoyl]amino]propanoate
CID 91717720
3-chloropropyl 2-[3-chloropropoxycarbonyl(methyl)amino]propanoate
CID 91727216
5-O-(2,2-dimethylpropyl) 1-O-(4-methylpentyl) pentanedioate
CID 91706791
octadecyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-3-methylbutanoate
CID 91732937
2,2-dimethylpropyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]-4-methylpentanoate
CID 91734791
octadecyl 2-[hexoxycarbonyl(methyl)amino]propanoate
CID 91729786

Frequently Asked Questions

What is the IUPAC name of 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate?
The IUPAC name of 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate (CID 91725908) is 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate.
What is the SMILES notation for 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate?
The canonical SMILES for 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate is CC(C)CCCOC(=O)C(C)N(C)C(=O)OCC(C)(C)C.
What is the InChIKey of 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate?
The InChIKey is KJGITFUBGMENTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-12(2)9-8-10-20-14(18)13(3)17(7)15(19)21-11-16(4,5)6/h12-13H,8-11H2,1-7H3.
What are the key properties of 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate?
4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate has a molecular weight of 301.43 g/mol, XLogP of 3.47, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpentyl 2-[2,2-dimethylpropoxycarbonyl(methyl)amino]propanoate is sourced from PubChem (CID 91725908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).