methyl 2-(butan-2-ylamino)-2-methylheptanoate

C13H27NO2 — CID 80557745

IUPACmethyl 2-(butan-2-ylamino)-2-methylheptanoate
SMILESCCCCCC(C)(NC(C)CC)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-6-8-9-10-13(4,12(15)16-5)14-11(3)7-2/h11,14H,6-10H2,1-5H3
InChIKeyCQZCPAIHKZJYLS-UHFFFAOYSA-N
MW229.36 g/mol
LogP2.89
Rot. Bonds8

About methyl 2-(butan-2-ylamino)-2-methylheptanoate

methyl 2-(butan-2-ylamino)-2-methylheptanoate (PubChem CID 80557745) has the molecular formula C13H27NO2 and a molecular weight of 229.36 g/mol. Its IUPAC name is methyl 2-(butan-2-ylamino)-2-methylheptanoate.

Molecular Properties

Compound Namemethyl 2-(butan-2-ylamino)-2-methylheptanoate
PubChem CID80557745
Molecular FormulaC13H27NO2
Molecular Weight229.36 g/mol
Exact Mass229.20
IUPAC Namemethyl 2-(butan-2-ylamino)-2-methylheptanoate
SMILESCCCCCC(C)(NC(C)CC)C(=O)OC
InChIInChI=1S/C13H27NO2/c1-6-8-9-10-13(4,12(15)16-5)14-11(3)7-2/h11,14H,6-10H2,1-5H3
InChIKeyCQZCPAIHKZJYLS-UHFFFAOYSA-N
XLogP2.89
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 ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 2-(butan-2-ylamino)-2-methylheptanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(butan-2-ylamino)-2-methylheptanoate
CID 80557803
methyl 2-(butan-2-ylamino)-2-ethylhexanoate
CID 63953250
methyl 2-methyl-2-(propylamino)octanoate
CID 60796900
methyl 2-hydroxy-2-methylheptanoate
CID 80558778
N-[(2S)-butan-2-yl]-7-methyltetradecan-7-amine
CID 134402382
methyl 2-[2-(dimethylamino)ethylamino]-2-methylheptanoate
CID 80557685
methyl 2-(cyclopropylmethylamino)-2-methylnonanoate
CID 54894023
methyl 2-hydroxy-2-methylnonanoate
CID 62212880
azanium methyl 2,2-dimethyloctadecanoate
CID 22238515
methyl 2-methyl-2-(methylamino)-6-(3-methylbutan-2-ylsulfanyl)hexanoate
CID 107755841
methyl 2-methyl-5-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 107755859
2-(butan-2-ylamino)-6,6,6-trifluoro-2-methylhexanoic acid
CID 116535586

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butan-2-ylamino)-2-methylheptanoate?
The IUPAC name of methyl 2-(butan-2-ylamino)-2-methylheptanoate (CID 80557745) is methyl 2-(butan-2-ylamino)-2-methylheptanoate.
What is the SMILES notation for methyl 2-(butan-2-ylamino)-2-methylheptanoate?
The canonical SMILES for methyl 2-(butan-2-ylamino)-2-methylheptanoate is CCCCCC(C)(NC(C)CC)C(=O)OC.
What is the InChIKey of methyl 2-(butan-2-ylamino)-2-methylheptanoate?
The InChIKey is CQZCPAIHKZJYLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2/c1-6-8-9-10-13(4,12(15)16-5)14-11(3)7-2/h11,14H,6-10H2,1-5H3.
What are the key properties of methyl 2-(butan-2-ylamino)-2-methylheptanoate?
methyl 2-(butan-2-ylamino)-2-methylheptanoate has a molecular weight of 229.36 g/mol, XLogP of 2.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butan-2-ylamino)-2-methylheptanoate is sourced from PubChem (CID 80557745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).