tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate

C12H17NO3 — CID 129412840

IUPACtert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H]2[C@@H]3C[C@@H]1C(=O)[C@@H]32
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-9-6-4-5-7(9)8(5)10(6)14/h5-9H,4H2,1-3H3,(H,13,15)/t5-,6-,7+,8-,9+/m0/s1
InChIKeyVAEYNUJPFKNHKN-VRGHQRLXSA-N
MW223.27 g/mol
LogP1.34
Rot. Bonds1

About tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate

tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate (PubChem CID 129412840) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate
PubChem CID129412840
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Nametert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H]2[C@@H]3C[C@@H]1C(=O)[C@@H]32
InChIInChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-9-6-4-5-7(9)8(5)10(6)14/h5-9H,4H2,1-3H3,(H,13,15)/t5-,6-,7+,8-,9+/m0/s1
InChIKeyVAEYNUJPFKNHKN-VRGHQRLXSA-N
XLogP1.34
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(5-hydroxy-3-tricyclo[2.2.1.02,6]heptanyl)carbamate
CID 102568823
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]hept-3-enyl]carbamate
CID 124748419
tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 11127248
tert-butyl N-[(1S,4R,7S)-2-oxo-7-bicyclo[2.2.1]heptanyl]carbamate
CID 99995947
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)carbamate;molecular hydrogen
CID 156824590
tert-butyl N-(3,5-dioxocyclohexyl)carbamate
CID 84691194
(1S,2S,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutane-1-carboxylic acid
CID 135397107
tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate
CID 129451895
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
cis-dimethyl (1R,2S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1,2-dicarboxylate
CID 83920487

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate (CID 129412840) is tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate is CC(C)(C)OC(=O)N[C@H]1[C@@H]2[C@@H]3C[C@@H]1C(=O)[C@@H]32.
What is the InChIKey of tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate?
The InChIKey is VAEYNUJPFKNHKN-VRGHQRLXSA-N. The full InChI is InChI=1S/C12H17NO3/c1-12(2,3)16-11(15)13-9-6-4-5-7(9)8(5)10(6)14/h5-9H,4H2,1-3H3,(H,13,15)/t5-,6-,7+,8-,9+/m0/s1.
What are the key properties of tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate?
tert-butyl N-[(1S,2R,3S,4S,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate has a molecular weight of 223.27 g/mol, XLogP of 1.34, 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,6S)-5-oxo-3-tricyclo[2.2.1.02,6]heptanyl]carbamate is sourced from PubChem (CID 129412840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).