tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate

C15H25NO3 — CID 129413213

IUPACtert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate
SMILESC[C@H]1[C@@H]2CC[C@@](C)(CC2=O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-9-10-6-7-15(5,8-11(10)17)12(9)16-13(18)19-14(2,3)4/h9-10,12H,6-8H2,1-5H3,(H,16,18)/t9-,10-,12+,15-/m0/s1
InChIKeyRZDMNNVUEVYIIO-JOXOIDLHSA-N
MW267.37 g/mol
LogP2.90
Rot. Bonds1

About tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate

tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate (PubChem CID 129413213) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate
PubChem CID129413213
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Nametert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate
SMILESC[C@H]1[C@@H]2CC[C@@](C)(CC2=O)[C@@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C15H25NO3/c1-9-10-6-7-15(5,8-11(10)17)12(9)16-13(18)19-14(2,3)4/h9-10,12H,6-8H2,1-5H3,(H,16,18)/t9-,10-,12+,15-/m0/s1
InChIKeyRZDMNNVUEVYIIO-JOXOIDLHSA-N
XLogP2.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate with MolForge

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Related Compounds

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tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate
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tert-butyl N-(6,6-dimethyl-2-oxopiperidin-3-yl)carbamate
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tert-butyl N-[(2S)-3,3-dimethyl-4-oxoazetidin-2-yl]carbamate
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tert-butyl N-(3,3-dimethyl-5-oxocyclohexyl)carbamate
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tert-butyl N-(4,4-dimethyl-5-oxopyrrolidin-3-yl)carbamate
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tert-butyl N-(2,2-dimethylcyclopropyl)carbamate
CID 65142866
methyl (3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[4.1.0]heptane-3-carboxylate
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tert-butyl N-(1,2-dimethylcyclopentyl)carbamate
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tert-butyl N-(4-oxopyrrolidin-3-yl)carbamate
CID 84669461
tert-butyl N-(2-oxospiro[3.3]heptan-6-yl)carbamate
CID 39872257

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate (CID 129413213) is tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate is C[C@H]1[C@@H]2CC[C@@](C)(CC2=O)[C@@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate?
The InChIKey is RZDMNNVUEVYIIO-JOXOIDLHSA-N. The full InChI is InChI=1S/C15H25NO3/c1-9-10-6-7-15(5,8-11(10)17)12(9)16-13(18)19-14(2,3)4/h9-10,12H,6-8H2,1-5H3,(H,16,18)/t9-,10-,12+,15-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate?
tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate has a molecular weight of 267.37 g/mol, XLogP of 2.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,2R,3S,4S)-1,3-dimethyl-5-oxo-2-bicyclo[2.2.2]octanyl]carbamate is sourced from PubChem (CID 129413213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).