N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide

C18H24N2O2 — CID 14688646

IUPACN-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)[C@H]1CC[C@H]2C(C(C)(C)C)=NO[C@H]21
InChIInChI=1S/C18H24N2O2/c1-18(2,3)16-13-10-11-14(15(13)22-19-16)20(4)17(21)12-8-6-5-7-9-12/h5-9,13-15H,10-11H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyLMORJZZZQDYAPJ-QLFBSQMISA-N
MW300.40 g/mol
LogP3.34
Rot. Bonds2

About N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide

N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide (PubChem CID 14688646) has the molecular formula C18H24N2O2 and a molecular weight of 300.40 g/mol. Its IUPAC name is N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide
PubChem CID14688646
Molecular FormulaC18H24N2O2
Molecular Weight300.40 g/mol
Exact Mass300.18
IUPAC NameN-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide
SMILESCN(C(=O)c1ccccc1)[C@H]1CC[C@H]2C(C(C)(C)C)=NO[C@H]21
InChIInChI=1S/C18H24N2O2/c1-18(2,3)16-13-10-11-14(15(13)22-19-16)20(4)17(21)12-8-6-5-7-9-12/h5-9,13-15H,10-11H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyLMORJZZZQDYAPJ-QLFBSQMISA-N
XLogP3.34
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide?
The IUPAC name of N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide (CID 14688646) is N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide.
What is the SMILES notation for N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide?
The canonical SMILES for N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide is CN(C(=O)c1ccccc1)[C@H]1CC[C@H]2C(C(C)(C)C)=NO[C@H]21.
What is the InChIKey of N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide?
The InChIKey is LMORJZZZQDYAPJ-QLFBSQMISA-N. The full InChI is InChI=1S/C18H24N2O2/c1-18(2,3)16-13-10-11-14(15(13)22-19-16)20(4)17(21)12-8-6-5-7-9-12/h5-9,13-15H,10-11H2,1-4H3/t13-,14+,15-/m1/s1.
What are the key properties of N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide?
N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide has a molecular weight of 300.40 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3aS,6S,6aR)-3-tert-butyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazol-6-yl]-N-methylbenzamide is sourced from PubChem (CID 14688646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).