ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride

C16H29ClN2O2 — CID 70527034

IUPACethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride
SMILESCCOC(=O)C(CC)NNC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C16H28N2O2.ClH/c1-3-14(15(19)20-4-2)17-18-16-8-11-5-12(9-16)7-13(6-11)10-16;/h11-14,17-18H,3-10H2,1-2H3;1H
InChIKeyJLQMDFQUBUTMFL-UHFFFAOYSA-N
MW316.87 g/mol
LogP2.81
Rot. Bonds6

About ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride

ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride (PubChem CID 70527034) has the molecular formula C16H29ClN2O2 and a molecular weight of 316.87 g/mol. Its IUPAC name is ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride.

Molecular Properties

Compound Nameethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride
PubChem CID70527034
Molecular FormulaC16H29ClN2O2
Molecular Weight316.87 g/mol
Exact Mass316.19
IUPAC Nameethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride
SMILESCCOC(=O)C(CC)NNC12CC3CC(CC(C3)C1)C2.Cl
InChIInChI=1S/C16H28N2O2.ClH/c1-3-14(15(19)20-4-2)17-18-16-8-11-5-12(9-16)7-13(6-11)10-16;/h11-14,17-18H,3-10H2,1-2H3;1H
InChIKeyJLQMDFQUBUTMFL-UHFFFAOYSA-N
XLogP2.81
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.87
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride?
The IUPAC name of ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride (CID 70527034) is ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride.
What is the SMILES notation for ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride?
The canonical SMILES for ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride is CCOC(=O)C(CC)NNC12CC3CC(CC(C3)C1)C2.Cl.
What is the InChIKey of ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride?
The InChIKey is JLQMDFQUBUTMFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O2.ClH/c1-3-14(15(19)20-4-2)17-18-16-8-11-5-12(9-16)7-13(6-11)10-16;/h11-14,17-18H,3-10H2,1-2H3;1H.
What are the key properties of ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride?
ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride has a molecular weight of 316.87 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(1-adamantyl)hydrazinyl]butanoate;hydrochloride is sourced from PubChem (CID 70527034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).