N-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide

C18H31NO2 — CID 124948901

IUPACN-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCC[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@H]3NC(=O)C(C)C
InChIInChI=1S/C18H31NO2/c1-6-14-13-9-12-10-18(13,7-8-21-14)16(17(12,4)5)19-15(20)11(2)3/h11-14,16H,6-10H2,1-5H3,(H,19,20)/t12-,13-,14-,16-,18-/m1/s1
InChIKeyCQARFJPYRDZHTQ-BKQFBDTOSA-N
MW293.45 g/mol
LogP3.38
Rot. Bonds3

About N-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide

N-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (PubChem CID 124948901) has the molecular formula C18H31NO2 and a molecular weight of 293.45 g/mol. Its IUPAC name is N-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
PubChem CID124948901
Molecular FormulaC18H31NO2
Molecular Weight293.45 g/mol
Exact Mass293.24
IUPAC NameN-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide
SMILESCC[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@H]3NC(=O)C(C)C
InChIInChI=1S/C18H31NO2/c1-6-14-13-9-12-10-18(13,7-8-21-14)16(17(12,4)5)19-15(20)11(2)3/h11-14,16H,6-10H2,1-5H3,(H,19,20)/t12-,13-,14-,16-,18-/m1/s1
InChIKeyCQARFJPYRDZHTQ-BKQFBDTOSA-N
XLogP3.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.45
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The IUPAC name of N-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide (CID 124948901) is N-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide.
What is the SMILES notation for N-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The canonical SMILES for N-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is CC[C@H]1OCC[C@@]23C[C@@H](C[C@H]12)C(C)(C)[C@H]3NC(=O)C(C)C.
What is the InChIKey of N-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
The InChIKey is CQARFJPYRDZHTQ-BKQFBDTOSA-N. The full InChI is InChI=1S/C18H31NO2/c1-6-14-13-9-12-10-18(13,7-8-21-14)16(17(12,4)5)19-15(20)11(2)3/h11-14,16H,6-10H2,1-5H3,(H,19,20)/t12-,13-,14-,16-,18-/m1/s1.
What are the key properties of N-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide?
N-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide has a molecular weight of 293.45 g/mol, XLogP of 3.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,5R,6S,8R,10R)-5-ethyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]-2-methylpropanamide is sourced from PubChem (CID 124948901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).