tert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate

C13H22N2O3 — CID 143149974

IUPACtert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)NC1C(C(N)=O)C2CC[C@H]1C2
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-10-8-5-4-7(6-8)9(10)11(14)16/h7-10H,4-6H2,1-3H3,(H2,14,16)(H,15,17)/t7?,8-,9?,10?/m0/s1
InChIKeyVAYABMSXYOZIEW-QKTHJCGZSA-N
MW254.33 g/mol
LogP1.41
Rot. Bonds2

About tert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate

tert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 143149974) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is tert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID143149974
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nametert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)NC1C(C(N)=O)C2CC[C@H]1C2
InChIInChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-10-8-5-4-7(6-8)9(10)11(14)16/h7-10H,4-6H2,1-3H3,(H2,14,16)(H,15,17)/t7?,8-,9?,10?/m0/s1
InChIKeyVAYABMSXYOZIEW-QKTHJCGZSA-N
XLogP1.41
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate (CID 143149974) is tert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate is CC(C)(C)OC(=O)NC1C(C(N)=O)C2CC[C@H]1C2.
What is the InChIKey of tert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is VAYABMSXYOZIEW-QKTHJCGZSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-13(2,3)18-12(17)15-10-8-5-4-7(6-8)9(10)11(14)16/h7-10H,4-6H2,1-3H3,(H2,14,16)(H,15,17)/t7?,8-,9?,10?/m0/s1.
What are the key properties of tert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate?
tert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 254.33 g/mol, XLogP of 1.41, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-3-carbamoyl-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 143149974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).