ethyl 3-(1-adamantylmethylamino)propanoate

C16H27NO2 — CID 53397213

IUPACethyl 3-(1-adamantylmethylamino)propanoate
SMILESCCOC(=O)CCNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NO2/c1-2-19-15(18)3-4-17-11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14,17H,2-11H2,1H3
InChIKeyFCWBDGWUNMMAFR-UHFFFAOYSA-N
MW265.40 g/mol
LogP2.75
Rot. Bonds6

About ethyl 3-(1-adamantylmethylamino)propanoate

ethyl 3-(1-adamantylmethylamino)propanoate (PubChem CID 53397213) has the molecular formula C16H27NO2 and a molecular weight of 265.40 g/mol. Its IUPAC name is ethyl 3-(1-adamantylmethylamino)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-adamantylmethylamino)propanoate
PubChem CID53397213
Molecular FormulaC16H27NO2
Molecular Weight265.40 g/mol
Exact Mass265.20
IUPAC Nameethyl 3-(1-adamantylmethylamino)propanoate
SMILESCCOC(=O)CCNCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H27NO2/c1-2-19-15(18)3-4-17-11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14,17H,2-11H2,1H3
InChIKeyFCWBDGWUNMMAFR-UHFFFAOYSA-N
XLogP2.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.40
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-adamantylmethylamino)propanoate?
The IUPAC name of ethyl 3-(1-adamantylmethylamino)propanoate (CID 53397213) is ethyl 3-(1-adamantylmethylamino)propanoate.
What is the SMILES notation for ethyl 3-(1-adamantylmethylamino)propanoate?
The canonical SMILES for ethyl 3-(1-adamantylmethylamino)propanoate is CCOC(=O)CCNCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of ethyl 3-(1-adamantylmethylamino)propanoate?
The InChIKey is FCWBDGWUNMMAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO2/c1-2-19-15(18)3-4-17-11-16-8-12-5-13(9-16)7-14(6-12)10-16/h12-14,17H,2-11H2,1H3.
What are the key properties of ethyl 3-(1-adamantylmethylamino)propanoate?
ethyl 3-(1-adamantylmethylamino)propanoate has a molecular weight of 265.40 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-adamantylmethylamino)propanoate is sourced from PubChem (CID 53397213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).