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

C13H23NO3 — CID 129451895

IUPACtert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1[C@@H](CO)C2
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11-8-4-5-10(11)9(6-8)7-15/h8-11,15H,4-7H2,1-3H3,(H,14,16)/t8-,9+,10-,11-/m0/s1
InChIKeyQJFWKASCHVGSDE-VLEAKVRGSA-N
MW241.33 g/mol
LogP1.92
Rot. Bonds2

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

tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 129451895) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID129451895
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nametert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1[C@@H](CO)C2
InChIInChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11-8-4-5-10(11)9(6-8)7-15/h8-11,15H,4-7H2,1-3H3,(H,14,16)/t8-,9+,10-,11-/m0/s1
InChIKeyQJFWKASCHVGSDE-VLEAKVRGSA-N
XLogP1.92
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

tert-butyl N-[(2S,3R)-3-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 117273576
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 90942911
tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 178199914
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[(1R,5S,6R,7R)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]carbamate
CID 178194186
tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate
CID 169067980
tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate
CID 131121227
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441
tert-butyl N-[4-[(1R,2S)-2-aminocyclopropyl]cyclohexyl]carbamate
CID 170737498
tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate
CID 170214563
tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate
CID 169190605

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate (CID 129451895) is tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate is CC(C)(C)OC(=O)N[C@H]1[C@H]2CC[C@H]1[C@@H](CO)C2.
What is the InChIKey of tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is QJFWKASCHVGSDE-VLEAKVRGSA-N. The full InChI is InChI=1S/C13H23NO3/c1-13(2,3)17-12(16)14-11-8-4-5-10(11)9(6-8)7-15/h8-11,15H,4-7H2,1-3H3,(H,14,16)/t8-,9+,10-,11-/m0/s1.
What are the key properties of tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate?
tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 241.33 g/mol, XLogP of 1.92, 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,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 129451895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).