tert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate

C14H23NO3 — CID 11276835

IUPACtert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C14H23NO3/c1-12(2,3)18-11(17)15-14-7-6-9(8-10(14)16)13(14,4)5/h9H,6-8H2,1-5H3,(H,15,17)/t9-,14-/m1/s1
InChIKeyAAUOCJMGWYEMHZ-YMTOWFKASA-N
MW253.34 g/mol
LogP2.66
Rot. Bonds1

About tert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate

tert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 11276835) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID11276835
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nametert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@]12CC[C@H](CC1=O)C2(C)C
InChIInChI=1S/C14H23NO3/c1-12(2,3)18-11(17)15-14-7-6-9(8-10(14)16)13(14,4)5/h9H,6-8H2,1-5H3,(H,15,17)/t9-,14-/m1/s1
InChIKeyAAUOCJMGWYEMHZ-YMTOWFKASA-N
XLogP2.66
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate (CID 11276835) is tert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate is CC(C)(C)OC(=O)N[C@]12CC[C@H](CC1=O)C2(C)C.
What is the InChIKey of tert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is AAUOCJMGWYEMHZ-YMTOWFKASA-N. The full InChI is InChI=1S/C14H23NO3/c1-12(2,3)18-11(17)15-14-7-6-9(8-10(14)16)13(14,4)5/h9H,6-8H2,1-5H3,(H,15,17)/t9-,14-/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate?
tert-butyl N-[(1S,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 253.34 g/mol, XLogP of 2.66, 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,4R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 11276835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).