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

C12H19NO3 — CID 99995947

IUPACtert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H]1C(=O)C2
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-10-7-4-5-8(10)9(14)6-7/h7-8,10H,4-6H2,1-3H3,(H,13,15)/t7-,8-,10+/m1/s1
InChIKeyRPUFVAFRGVIQJT-MRTMQBJTSA-N
MW225.29 g/mol
LogP1.88
Rot. Bonds1

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

tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 99995947) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID99995947
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H]1C(=O)C2
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-10-7-4-5-8(10)9(14)6-7/h7-8,10H,4-6H2,1-3H3,(H,13,15)/t7-,8-,10+/m1/s1
InChIKeyRPUFVAFRGVIQJT-MRTMQBJTSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-(3-oxo-2,4,4a,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl)carbamate
CID 19995537
tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 90942911
tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 11127248
tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 178199914
tert-butyl N-[(1S,5R)-3-cyano-3-azabicyclo[3.2.1]octan-8-yl]carbamate
CID 138693921
tert-butyl N-[(3aS,5R,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]carbamate
CID 124709566
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-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate
CID 129412840
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
tert-butyl N-(3-sulfanylcyclobutyl)carbamate
CID 134473449

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate (CID 99995947) is tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate is CC(C)(C)OC(=O)N[C@H]1[C@@H]2CC[C@@H]1C(=O)C2.
What is the InChIKey of tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is RPUFVAFRGVIQJT-MRTMQBJTSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-10-7-4-5-8(10)9(14)6-7/h7-8,10H,4-6H2,1-3H3,(H,13,15)/t7-,8-,10+/m1/s1.
What are the key properties of tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate?
tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 225.29 g/mol, XLogP of 1.88, 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,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 99995947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).