tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate

C16H25NO3 — CID 12990820

IUPACtert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C[C@@H]3[C@H](C[C@@]21C)C3(C)C
InChIInChI=1S/C16H25NO3/c1-14(2,3)20-13(19)17-12(18)10-7-9-11(15(9,4)5)8-16(10,17)6/h9-11H,7-8H2,1-6H3/t9-,10+,11+,16+/m1/s1
InChIKeyPRYLDJZJXLBTLB-INLINHOESA-N
MW279.38 g/mol
LogP3.20
Rot. Bonds

About tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate

tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate (PubChem CID 12990820) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate
PubChem CID12990820
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Nametert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@@H]2C[C@@H]3[C@H](C[C@@]21C)C3(C)C
InChIInChI=1S/C16H25NO3/c1-14(2,3)20-13(19)17-12(18)10-7-9-11(15(9,4)5)8-16(10,17)6/h9-11H,7-8H2,1-6H3/t9-,10+,11+,16+/m1/s1
InChIKeyPRYLDJZJXLBTLB-INLINHOESA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(4S)-2,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 178070063
1-O-tert-butyl 2-O-methyl (2S,4R)-2-amino-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 175821206
tert-butyl (3R,5S)-5-(hydroxymethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 22883709
(2S)-4,4-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopyrrolidine-2-carboxylic acid
CID 67159799
tert-butyl (3S,5S)-5-formyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 89448958
tert-butyl (2S,6R)-1,7-dimethyl-3,5-dioxo-4-oxa-10-azatricyclo[5.2.1.02,6]decane-10-carboxylate
CID 58745849
tert-butyl (3R,5R)-3-hydroxy-5-methyl-2-oxopyrrolidine-1-carboxylate
CID 10976837
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
tert-butyl 5-(iodomethyl)-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 130003338
tert-butyl 2,8-dioxo-1-azaspiro[4.5]decane-1-carboxylate
CID 58574724
tert-butyl (3R,5S)-5-acetyl-3-methyl-2-oxopyrrolidine-1-carboxylate
CID 58451499
tert-butyl 2,4,6,8-tetramethyl-5-oxoazocane-1-carboxylate
CID 123266281

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate?
The IUPAC name of tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate (CID 12990820) is tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate.
What is the SMILES notation for tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate?
The canonical SMILES for tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@@H]2C[C@@H]3[C@H](C[C@@]21C)C3(C)C.
What is the InChIKey of tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate?
The InChIKey is PRYLDJZJXLBTLB-INLINHOESA-N. The full InChI is InChI=1S/C16H25NO3/c1-14(2,3)20-13(19)17-12(18)10-7-9-11(15(9,4)5)8-16(10,17)6/h9-11H,7-8H2,1-6H3/t9-,10+,11+,16+/m1/s1.
What are the key properties of tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate?
tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate has a molecular weight of 279.38 g/mol, XLogP of 3.20, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3R,5S,7S)-4,4,7-trimethyl-9-oxo-8-azatricyclo[5.2.0.03,5]nonane-8-carboxylate is sourced from PubChem (CID 12990820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).