N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide

C21H32N2O4 — CID 155502004

IUPACN-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide
SMILESCCOC(C)(C)C(=O)N1C[C@@H]2[C@H](CNC(=O)C3CC=CC3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H32N2O4/c1-4-26-20(2,3)19(25)23-12-16-15(17-9-10-21(16,13-23)27-17)11-22-18(24)14-7-5-6-8-14/h5-6,14-17H,4,7-13H2,1-3H3,(H,22,24)/t15-,16+,17+,21+/m0/s1
InChIKeyNREUOMBONSQJGU-BIZBXSGISA-N
MW376.50 g/mol
LogP1.89
Rot. Bonds6

About N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide

N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide (PubChem CID 155502004) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide.

Molecular Properties

Compound NameN-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide
PubChem CID155502004
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC NameN-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide
SMILESCCOC(C)(C)C(=O)N1C[C@@H]2[C@H](CNC(=O)C3CC=CC3)[C@H]3CC[C@]2(C1)O3
InChIInChI=1S/C21H32N2O4/c1-4-26-20(2,3)19(25)23-12-16-15(17-9-10-21(16,13-23)27-17)11-22-18(24)14-7-5-6-8-14/h5-6,14-17H,4,7-13H2,1-3H3,(H,22,24)/t15-,16+,17+,21+/m0/s1
InChIKeyNREUOMBONSQJGU-BIZBXSGISA-N
XLogP1.89
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide?
The IUPAC name of N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide (CID 155502004) is N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide.
What is the SMILES notation for N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide?
The canonical SMILES for N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide is CCOC(C)(C)C(=O)N1C[C@@H]2[C@H](CNC(=O)C3CC=CC3)[C@H]3CC[C@]2(C1)O3.
What is the InChIKey of N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide?
The InChIKey is NREUOMBONSQJGU-BIZBXSGISA-N. The full InChI is InChI=1S/C21H32N2O4/c1-4-26-20(2,3)19(25)23-12-16-15(17-9-10-21(16,13-23)27-17)11-22-18(24)14-7-5-6-8-14/h5-6,14-17H,4,7-13H2,1-3H3,(H,22,24)/t15-,16+,17+,21+/m0/s1.
What are the key properties of N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide?
N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide has a molecular weight of 376.50 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,5S,6R,7R)-3-(2-ethoxy-2-methylpropanoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decan-6-yl]methyl]cyclopent-3-ene-1-carboxamide is sourced from PubChem (CID 155502004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).