ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate

C15H29NO3 — CID 80557990

IUPACethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate
SMILESCCCCCC(C)(NCC1CCCO1)C(=O)OCC
InChIInChI=1S/C15H29NO3/c1-4-6-7-10-15(3,14(17)18-5-2)16-12-13-9-8-11-19-13/h13,16H,4-12H2,1-3H3
InChIKeyXRQYHWLOYNETJY-UHFFFAOYSA-N
MW271.40 g/mol
LogP2.66
Rot. Bonds9

About ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate

ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate (PubChem CID 80557990) has the molecular formula C15H29NO3 and a molecular weight of 271.40 g/mol. Its IUPAC name is ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate
PubChem CID80557990
Molecular FormulaC15H29NO3
Molecular Weight271.40 g/mol
Exact Mass271.21
IUPAC Nameethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate
SMILESCCCCCC(C)(NCC1CCCO1)C(=O)OCC
InChIInChI=1S/C15H29NO3/c1-4-6-7-10-15(3,14(17)18-5-2)16-12-13-9-8-11-19-13/h13,16H,4-12H2,1-3H3
InChIKeyXRQYHWLOYNETJY-UHFFFAOYSA-N
XLogP2.66
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate 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-(ethylamino)-2-methyl-4-(oxolan-2-ylmethylsulfanyl)butanoate
CID 106495604
ethyl 2-methyl-2-[[2-(oxan-4-ylamino)-2-oxoethyl]amino]octanoate
CID 56805059
methyl 2-methyl-2-[[(2S)-oxolan-2-yl]methylamino]propanoate
CID 30030904
methyl 2-(cyclopropylmethylamino)-2-methylnonanoate
CID 54894023
ethyl 2-(2-chlorophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993340
methyl 2-methyl-6-(oxolan-2-ylmethylsulfanyl)-2-(propylamino)hexanoate
CID 106495708
2,5-dimethyl-2-(oxolan-2-ylmethylamino)hexanamide
CID 54891779
ethyl 2-(2-bromophenyl)-2-(oxolan-2-ylmethylamino)propanoate
CID 60993773
2,2-dimethyl-N-(oxolan-2-ylmethyl)-N'-pentylpropanediamide
CID 108960054
diethyl 2-ethyl-2-[3-(oxolan-2-yl)propyl]propanedioate
CID 103973035
4-methoxy-2,4-dimethyl-2-(oxolan-2-ylmethylamino)pentanoic acid
CID 60990995
2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid
CID 103973806

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate?
The IUPAC name of ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate (CID 80557990) is ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate.
What is the SMILES notation for ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate?
The canonical SMILES for ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate is CCCCCC(C)(NCC1CCCO1)C(=O)OCC.
What is the InChIKey of ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate?
The InChIKey is XRQYHWLOYNETJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3/c1-4-6-7-10-15(3,14(17)18-5-2)16-12-13-9-8-11-19-13/h13,16H,4-12H2,1-3H3.
What are the key properties of ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate?
ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate has a molecular weight of 271.40 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(oxolan-2-ylmethylamino)heptanoate is sourced from PubChem (CID 80557990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).