ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate

C13H25NO3 — CID 67920795

IUPACethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N)CCCCC1CCCOC
InChIInChI=1S/C13H25NO3/c1-3-17-12(15)13(14)9-5-4-7-11(13)8-6-10-16-2/h11H,3-10,14H2,1-2H3
InChIKeyQBNKPFADXLITCN-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.86
Rot. Bonds6

About ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate

ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate (PubChem CID 67920795) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate
PubChem CID67920795
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(N)CCCCC1CCCOC
InChIInChI=1S/C13H25NO3/c1-3-17-12(15)13(14)9-5-4-7-11(13)8-6-10-16-2/h11H,3-10,14H2,1-2H3
InChIKeyQBNKPFADXLITCN-UHFFFAOYSA-N
XLogP1.86
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 51.86
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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Frequently Asked Questions

What is the IUPAC name of ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate (CID 67920795) is ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate is CCOC(=O)C1(N)CCCCC1CCCOC.
What is the InChIKey of ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate?
The InChIKey is QBNKPFADXLITCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-3-17-12(15)13(14)9-5-4-7-11(13)8-6-10-16-2/h11H,3-10,14H2,1-2H3.
What are the key properties of ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate?
ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 1.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-amino-2-(3-methoxypropyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 67920795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).