tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride

C13H25ClN2O3 — CID 154877086

IUPACtert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H]2CNC[C@@H](C2)[C@H]1CO.Cl
InChIInChI=1S/C13H24N2O3.ClH/c1-13(2,3)18-12(17)15-11-9-4-8(5-14-6-9)10(11)7-16;/h8-11,14,16H,4-7H2,1-3H3,(H,15,17);1H/t8-,9+,10-,11+;/m1./s1
InChIKeySIGFRRCXLWHXRX-RTBBDAMFSA-N
MW292.81 g/mol
LogP1.15
Rot. Bonds2

About tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride

tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride (PubChem CID 154877086) has the molecular formula C13H25ClN2O3 and a molecular weight of 292.81 g/mol. Its IUPAC name is tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride.

Molecular Properties

Compound Nametert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride
PubChem CID154877086
Molecular FormulaC13H25ClN2O3
Molecular Weight292.81 g/mol
Exact Mass292.16
IUPAC Nametert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride
SMILESCC(C)(C)OC(=O)N[C@H]1[C@@H]2CNC[C@@H](C2)[C@H]1CO.Cl
InChIInChI=1S/C13H24N2O3.ClH/c1-13(2,3)18-12(17)15-11-9-4-8(5-14-6-9)10(11)7-16;/h8-11,14,16H,4-7H2,1-3H3,(H,15,17);1H/t8-,9+,10-,11+;/m1./s1
InChIKeySIGFRRCXLWHXRX-RTBBDAMFSA-N
XLogP1.15
TPSA70.59 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.81
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride with MolForge

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Related Compounds

tert-butyl N-(3-azabicyclo[3.1.1]heptan-6-yl)carbamate;oxalic acid
CID 75525774
tert-butyl N-[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 11127248
tert-butyl N-[(1S,2S,3S,4R)-3-(2-oxoethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 90942911
tert-butyl N-[(2S,3R)-3-(aminomethyl)-2-bicyclo[2.2.1]heptanyl]carbamate
CID 117273576
tert-butyl N-[(3S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 24728871
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-[(1R,5S,6R,7R)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]carbamate
CID 178194186
tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate
CID 131121227
tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate
CID 129451895
tert-butyl N-[(1S,2R,4R)-3-formyl-2-bicyclo[2.2.1]heptanyl]carbamate
CID 178199914
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-[(3R,4R)-4-fluoropyrrolidin-3-yl]carbamate;hydrochloride
CID 134813670

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride?
The IUPAC name of tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride (CID 154877086) is tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride.
What is the SMILES notation for tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride?
The canonical SMILES for tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride is CC(C)(C)OC(=O)N[C@H]1[C@@H]2CNC[C@@H](C2)[C@H]1CO.Cl.
What is the InChIKey of tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride?
The InChIKey is SIGFRRCXLWHXRX-RTBBDAMFSA-N. The full InChI is InChI=1S/C13H24N2O3.ClH/c1-13(2,3)18-12(17)15-11-9-4-8(5-14-6-9)10(11)7-16;/h8-11,14,16H,4-7H2,1-3H3,(H,15,17);1H/t8-,9+,10-,11+;/m1./s1.
What are the key properties of tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride?
tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride has a molecular weight of 292.81 g/mol, XLogP of 1.15, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,5S,6S,7R)-7-(hydroxymethyl)-3-azabicyclo[3.2.1]octan-6-yl]carbamate;hydrochloride is sourced from PubChem (CID 154877086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).