tert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate

C15H29NO2 — CID 170083760

IUPACtert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate
SMILESC[C@H]1CCC(CC(=O)OC(C)(C)C)[C@H](C)CNC1
InChIInChI=1S/C15H29NO2/c1-11-6-7-13(12(2)10-16-9-11)8-14(17)18-15(3,4)5/h11-13,16H,6-10H2,1-5H3/t11-,12+,13?/m0/s1
InChIKeyLLTYYRSGXNRTSC-LAGVYOHYSA-N
MW255.40 g/mol
LogP2.99
Rot. Bonds2

About tert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate

tert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate (PubChem CID 170083760) has the molecular formula C15H29NO2 and a molecular weight of 255.40 g/mol. Its IUPAC name is tert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate
PubChem CID170083760
Molecular FormulaC15H29NO2
Molecular Weight255.40 g/mol
Exact Mass255.22
IUPAC Nametert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate
SMILESC[C@H]1CCC(CC(=O)OC(C)(C)C)[C@H](C)CNC1
InChIInChI=1S/C15H29NO2/c1-11-6-7-13(12(2)10-16-9-11)8-14(17)18-15(3,4)5/h11-13,16H,6-10H2,1-5H3/t11-,12+,13?/m0/s1
InChIKeyLLTYYRSGXNRTSC-LAGVYOHYSA-N
XLogP2.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.40
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 2-[(3-methylcyclopentyl)amino]acetate
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CID 22106849
tert-butyl N-ethyl-N-[(4-methylpyrrolidin-3-yl)methyl]carbamate;ethane
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tert-butyl 2-(2-azaspiro[3.5]nonan-7-yl)acetate
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tert-butyl 2-[(1R,2R)-2-cyanocyclopentyl]acetate
CID 158425478
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CID 103252764

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate?
The IUPAC name of tert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate (CID 170083760) is tert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate.
What is the SMILES notation for tert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate?
The canonical SMILES for tert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate is C[C@H]1CCC(CC(=O)OC(C)(C)C)[C@H](C)CNC1.
What is the InChIKey of tert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate?
The InChIKey is LLTYYRSGXNRTSC-LAGVYOHYSA-N. The full InChI is InChI=1S/C15H29NO2/c1-11-6-7-13(12(2)10-16-9-11)8-14(17)18-15(3,4)5/h11-13,16H,6-10H2,1-5H3/t11-,12+,13?/m0/s1.
What are the key properties of tert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate?
tert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate has a molecular weight of 255.40 g/mol, XLogP of 2.99, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3S,7S)-3,7-dimethylazocan-4-yl]acetate is sourced from PubChem (CID 170083760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).