tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate

C15H23NO5 — CID 156510884

IUPACtert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@@H]1[C@@H]1OC(C)(C)O[C@]21C
InChIInChI=1S/C15H23NO5/c1-13(2,3)20-12(18)16-9-7-8(11(16)17)15(6)10(9)19-14(4,5)21-15/h8-10H,7H2,1-6H3/t8-,9-,10+,15-/m1/s1
InChIKeyPGRYKXHGSUUZSH-KFRQHLNQSA-N
MW297.35 g/mol
LogP2.06
Rot. Bonds

About tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate

tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate (PubChem CID 156510884) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate
PubChem CID156510884
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Nametert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@@H]1[C@@H]1OC(C)(C)O[C@]21C
InChIInChI=1S/C15H23NO5/c1-13(2,3)20-12(18)16-9-7-8(11(16)17)15(6)10(9)19-14(4,5)21-15/h8-10H,7H2,1-6H3/t8-,9-,10+,15-/m1/s1
InChIKeyPGRYKXHGSUUZSH-KFRQHLNQSA-N
XLogP2.06
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,5R)-3-hydroxy-5-methyl-2-oxopyrrolidine-1-carboxylate
CID 10976837
tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate
CID 12990820
(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67159799
tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
CID 58745849
ditert-butyl 4-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 150704119
tert-butyl 5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,3-dimethyl-2-oxopyrrolidine-1-carboxylate
CID 66622874
2-O-tert-butyl 6-O-methyl (1R,4S,6R)-3-oxo-2-azabicyclo[2.2.2]octane-2,6-dicarboxylate
CID 11369589
tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 58451499
tert-butyl (3R,5S)-5-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 22883709
tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958
tert-butyl 2,2-dimethyl-6-propan-2-ylmorpholine-4-carboxylate
CID 171593485
tert-butyl (3R,6R)-3,6-dimethyl-2-oxopiperidine-1-carboxylate
CID 11736302

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate (CID 156510884) is tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@@H]1[C@@H]1OC(C)(C)O[C@]21C.
What is the InChIKey of tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate?
The InChIKey is PGRYKXHGSUUZSH-KFRQHLNQSA-N. The full InChI is InChI=1S/C15H23NO5/c1-13(2,3)20-12(18)16-9-7-8(11(16)17)15(6)10(9)19-14(4,5)21-15/h8-10H,7H2,1-6H3/t8-,9-,10+,15-/m1/s1.
What are the key properties of tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate?
tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.06, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,6S,7R)-2,4,4-trimethyl-9-oxo-3,5-dioxa-8-azatricyclo[5.2.1.02,6]decane-8-carboxylate is sourced from PubChem (CID 156510884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).