ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate

C13H25NO3 — CID 79637630

IUPACethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCCC(OC)C1
InChIInChI=1S/C13H25NO3/c1-4-9-14-13(12(15)17-5-2)8-6-7-11(10-13)16-3/h11,14H,4-10H2,1-3H3
InChIKeyXESKDXXLQBXBDH-UHFFFAOYSA-N
MW243.35 g/mol
LogP1.88
Rot. Bonds6

About ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate

ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate (PubChem CID 79637630) has the molecular formula C13H25NO3 and a molecular weight of 243.35 g/mol. Its IUPAC name is ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
PubChem CID79637630
Molecular FormulaC13H25NO3
Molecular Weight243.35 g/mol
Exact Mass243.18
IUPAC Nameethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate
SMILESCCCNC1(C(=O)OCC)CCCC(OC)C1
InChIInChI=1S/C13H25NO3/c1-4-9-14-13(12(15)17-5-2)8-6-7-11(10-13)16-3/h11,14H,4-10H2,1-3H3
InChIKeyXESKDXXLQBXBDH-UHFFFAOYSA-N
XLogP1.88
TPSA47.56 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 ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate (CID 79637630) is ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate is CCCNC1(C(=O)OCC)CCCC(OC)C1.
What is the InChIKey of ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate?
The InChIKey is XESKDXXLQBXBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO3/c1-4-9-14-13(12(15)17-5-2)8-6-7-11(10-13)16-3/h11,14H,4-10H2,1-3H3.
What are the key properties of ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate?
ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate has a molecular weight of 243.35 g/mol, XLogP of 1.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-1-(propylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79637630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).