ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate

C18H33N3O3 — CID 134351001

IUPACethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC)CCC(N2CC3(CCNCC3)NC2O)CC1
InChIInChI=1S/C18H33N3O3/c1-3-17(15(22)24-4-2)7-5-14(6-8-17)21-13-18(20-16(21)23)9-11-19-12-10-18/h14,16,19-20,23H,3-13H2,1-2H3
InChIKeyRKZCAXZKLQRCES-UHFFFAOYSA-N
MW339.48 g/mol
LogP1.19
Rot. Bonds4

About ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate

ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate (PubChem CID 134351001) has the molecular formula C18H33N3O3 and a molecular weight of 339.48 g/mol. Its IUPAC name is ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate
PubChem CID134351001
Molecular FormulaC18H33N3O3
Molecular Weight339.48 g/mol
Exact Mass339.25
IUPAC Nameethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC)CCC(N2CC3(CCNCC3)NC2O)CC1
InChIInChI=1S/C18H33N3O3/c1-3-17(15(22)24-4-2)7-5-14(6-8-17)21-13-18(20-16(21)23)9-11-19-12-10-18/h14,16,19-20,23H,3-13H2,1-2H3
InChIKeyRKZCAXZKLQRCES-UHFFFAOYSA-N
XLogP1.19
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate (CID 134351001) is ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate is CCOC(=O)C1(CC)CCC(N2CC3(CCNCC3)NC2O)CC1.
What is the InChIKey of ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate?
The InChIKey is RKZCAXZKLQRCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O3/c1-3-17(15(22)24-4-2)7-5-14(6-8-17)21-13-18(20-16(21)23)9-11-19-12-10-18/h14,16,19-20,23H,3-13H2,1-2H3.
What are the key properties of ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate?
ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-ethyl-4-(2-hydroxy-1,3,8-triazaspiro[4.5]decan-3-yl)cyclohexane-1-carboxylate is sourced from PubChem (CID 134351001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).