tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate

C13H21NO3 — CID 178199914

IUPACtert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C(C=O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-11-9-5-4-8(6-9)10(11)7-15/h7-11H,4-6H2,1-3H3,(H,14,16)/t8-,9+,10?,11-/m1/s1
InChIKeyUQRDWBUTDRBGSD-KJLIAQIISA-N
MW239.31 g/mol
LogP2.12
Rot. Bonds2

About tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate

tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 178199914) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID178199914
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nametert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C(C=O)[C@@H]2CC[C@H]1C2
InChIInChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-11-9-5-4-8(6-9)10(11)7-15/h7-11H,4-6H2,1-3H3,(H,14,16)/t8-,9+,10?,11-/m1/s1
InChIKeyUQRDWBUTDRBGSD-KJLIAQIISA-N
XLogP2.12
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 90942911
ethyl N-(3-formyl-2-bicyclo[2.2.1]heptanyl)carbamate
CID 23543652
ethyl N-[(1S,2S,3S,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 91390552
tert-butyl N-[(2S,3R)-3-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 117273576
tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate
CID 129451895
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid
CID 75525774
tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate
CID 99995947
tert-butyl N-[(1S,2S)-2-formylcyclopentyl]carbamate
CID 96612570
tert-butyl N-[(1S,2R)-2-formylcyclohexyl]carbamate;tert-butyl N-[(1R,2S)-2-formylcyclohexyl]carbamate
CID 102571710
tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride
CID 154877086
tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 138693921

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate (CID 178199914) is tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate is CC(C)(C)OC(=O)N[C@H]1C(C=O)[C@@H]2CC[C@H]1C2.
What is the InChIKey of tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is UQRDWBUTDRBGSD-KJLIAQIISA-N. The full InChI is InChI=1S/C13H21NO3/c1-13(2,3)17-12(16)14-11-9-5-4-8(6-9)10(11)7-15/h7-11H,4-6H2,1-3H3,(H,14,16)/t8-,9+,10?,11-/m1/s1.
What are the key properties of tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate?
tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 239.31 g/mol, XLogP of 2.12, 2 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,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 178199914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).