N-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

C19H33NO2 — CID 110134885

IUPACN-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](C(C)(C)C)OCCC31C2
InChIInChI=1S/C19H33NO2/c1-7-14(21)20-16-18(5,6)12-10-13-15(17(2,3)4)22-9-8-19(13,16)11-12/h12-13,15-16H,7-11H2,1-6H3,(H,20,21)/t12-,13-,15+,16-,19?/m1/s1
InChIKeyNDXKIPLCCATBOU-JWECKLSDSA-N
MW307.48 g/mol
LogP3.77
Rot. Bonds2

About N-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide

N-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (PubChem CID 110134885) has the molecular formula C19H33NO2 and a molecular weight of 307.48 g/mol. Its IUPAC name is N-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.

Molecular Properties

Compound NameN-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
PubChem CID110134885
Molecular FormulaC19H33NO2
Molecular Weight307.48 g/mol
Exact Mass307.25
IUPAC NameN-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide
SMILESCCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](C(C)(C)C)OCCC31C2
InChIInChI=1S/C19H33NO2/c1-7-14(21)20-16-18(5,6)12-10-13-15(17(2,3)4)22-9-8-19(13,16)11-12/h12-13,15-16H,7-11H2,1-6H3,(H,20,21)/t12-,13-,15+,16-,19?/m1/s1
InChIKeyNDXKIPLCCATBOU-JWECKLSDSA-N
XLogP3.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.48
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The IUPAC name of N-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide (CID 110134885) is N-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide.
What is the SMILES notation for N-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The canonical SMILES for N-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is CCC(=O)N[C@@H]1C(C)(C)[C@@H]2C[C@@H]3[C@@H](C(C)(C)C)OCCC31C2.
What is the InChIKey of N-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
The InChIKey is NDXKIPLCCATBOU-JWECKLSDSA-N. The full InChI is InChI=1S/C19H33NO2/c1-7-14(21)20-16-18(5,6)12-10-13-15(17(2,3)4)22-9-8-19(13,16)11-12/h12-13,15-16H,7-11H2,1-6H3,(H,20,21)/t12-,13-,15+,16-,19?/m1/s1.
What are the key properties of N-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide?
N-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide has a molecular weight of 307.48 g/mol, XLogP of 3.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5S,6S,8R,10R)-5-tert-butyl-9,9-dimethyl-4-oxatricyclo[6.2.1.01,6]undecan-10-yl]propanamide is sourced from PubChem (CID 110134885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).