(1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide

C11H20N2O2 — CID 146231543

IUPAC(1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide
SMILESNCCNC(=O)[C@H]1CC/C=C\C(O)CC1
InChIInChI=1S/C11H20N2O2/c12-7-8-13-11(15)9-3-1-2-4-10(14)6-5-9/h2,4,9-10,14H,1,3,5-8,12H2,(H,13,15)/b4-2-/t9-,10?/m0/s1
InChIKeyVULIEWIMMKJCBN-NDVNFNNMSA-N
MW212.29 g/mol
LogP0.17
Rot. Bonds3

About (1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide

(1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide (PubChem CID 146231543) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is (1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide.

Molecular Properties

Compound Name(1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide
PubChem CID146231543
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Name(1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide
SMILESNCCNC(=O)[C@H]1CC/C=C\C(O)CC1
InChIInChI=1S/C11H20N2O2/c12-7-8-13-11(15)9-3-1-2-4-10(14)6-5-9/h2,4,9-10,14H,1,3,5-8,12H2,(H,13,15)/b4-2-/t9-,10?/m0/s1
InChIKeyVULIEWIMMKJCBN-NDVNFNNMSA-N
XLogP0.17
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 50.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide?
The IUPAC name of (1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide (CID 146231543) is (1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide.
What is the SMILES notation for (1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide?
The canonical SMILES for (1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide is NCCNC(=O)[C@H]1CC/C=C\C(O)CC1.
What is the InChIKey of (1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide?
The InChIKey is VULIEWIMMKJCBN-NDVNFNNMSA-N. The full InChI is InChI=1S/C11H20N2O2/c12-7-8-13-11(15)9-3-1-2-4-10(14)6-5-9/h2,4,9-10,14H,1,3,5-8,12H2,(H,13,15)/b4-2-/t9-,10?/m0/s1.
What are the key properties of (1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide?
(1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide has a molecular weight of 212.29 g/mol, XLogP of 0.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4E)-N-(2-aminoethyl)-6-hydroxycyclooct-4-ene-1-carboxamide is sourced from PubChem (CID 146231543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).