ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate

C16H31NO3 — CID 63921121

IUPACethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate
SMILESCCCCCCCOCC(NC)(C(=O)OCC)C1CC1
InChIInChI=1S/C16H31NO3/c1-4-6-7-8-9-12-19-13-16(17-3,14-10-11-14)15(18)20-5-2/h14,17H,4-13H2,1-3H3
InChIKeyJGYARWABBPGWJL-UHFFFAOYSA-N
MW285.43 g/mol
LogP2.90
Rot. Bonds12

About ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate

ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate (PubChem CID 63921121) has the molecular formula C16H31NO3 and a molecular weight of 285.43 g/mol. Its IUPAC name is ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate.

Molecular Properties

Compound Nameethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate
PubChem CID63921121
Molecular FormulaC16H31NO3
Molecular Weight285.43 g/mol
Exact Mass285.23
IUPAC Nameethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate
SMILESCCCCCCCOCC(NC)(C(=O)OCC)C1CC1
InChIInChI=1S/C16H31NO3/c1-4-6-7-8-9-12-19-13-16(17-3,14-10-11-14)15(18)20-5-2/h14,17H,4-13H2,1-3H3
InChIKeyJGYARWABBPGWJL-UHFFFAOYSA-N
XLogP2.90
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-cyclopropyl-3-(3-methoxypropoxy)-2-(methylamino)propanoate
CID 63918950
ethyl 2-cyclopropyl-3-(2-cyclopropylethoxy)-2-(methylamino)propanoate
CID 106204240
ethyl 2-cyclopropyl-3-pentoxy-2-(propan-2-ylamino)propanoate
CID 63920206
ethyl 2-cyclopropyl-3-(3-methoxy-3-methylbutoxy)-2-(methylamino)propanoate
CID 106666798
ethyl 2-cyclopropyl-3-(2-ethylhexoxy)-2-(methylamino)propanoate
CID 63919547
ethyl 2-amino-2-cyclopropyl-3-heptoxypropanoate
CID 63921710
ethyl 2-amino-2-cyclopropyl-3-hexoxypropanoate
CID 63921508
methyl 2-cyclopropyl-3-(2-ethoxyethoxy)-2-(methylamino)propanoate
CID 63919167
2-cyclopropyl-2-(ethylamino)-3-heptoxypropanamide
CID 63921120
2-cyclopropyl-2-(cyclopropylamino)-3-heptoxypropanamide
CID 63920728
2-cyclopropyl-3-octoxy-2-(propylamino)propanamide
CID 63921706
ethyl 2-cyclopropyl-3-(3,5-dimethylcyclohexyl)oxy-2-(methylamino)propanoate
CID 64730026

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate?
The IUPAC name of ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate (CID 63921121) is ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate.
What is the SMILES notation for ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate?
The canonical SMILES for ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate is CCCCCCCOCC(NC)(C(=O)OCC)C1CC1.
What is the InChIKey of ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate?
The InChIKey is JGYARWABBPGWJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3/c1-4-6-7-8-9-12-19-13-16(17-3,14-10-11-14)15(18)20-5-2/h14,17H,4-13H2,1-3H3.
What are the key properties of ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate?
ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate has a molecular weight of 285.43 g/mol, XLogP of 2.90, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclopropyl-3-heptoxy-2-(methylamino)propanoate is sourced from PubChem (CID 63921121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).