tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate

C11H21NO4 — CID 131121227

IUPACtert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](CO)[C@H]1CO
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-9-4-7(5-13)8(9)6-14/h7-9,13-14H,4-6H2,1-3H3,(H,12,15)/t7-,8-,9-/m1/s1
InChIKeyCTKPZZNTWZSUIJ-IWSPIJDZSA-N
MW231.29 g/mol
LogP0.50
Rot. Bonds3

About tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate

tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate (PubChem CID 131121227) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate
PubChem CID131121227
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Nametert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H](CO)[C@H]1CO
InChIInChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-9-4-7(5-13)8(9)6-14/h7-9,13-14H,4-6H2,1-3H3,(H,12,15)/t7-,8-,9-/m1/s1
InChIKeyCTKPZZNTWZSUIJ-IWSPIJDZSA-N
XLogP0.50
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-[(1S,2R)-2-(2-oxoethyl)cyclopropyl]carbamate
CID 131849638
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate
CID 170214563
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate
CID 169190605
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]acetate
CID 85167368
tert-butyl N-[(1R,2S,3S,4R)-2-azido-3-hydroxy-4-(hydroxymethyl)cyclopentyl]carbamate
CID 102168738
tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate
CID 24774076
tert-butyl N-[(1S,2S)-2-(2-carbamoyloxy-2-methylpropyl)cyclopropyl]carbamate
CID 174616207

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate (CID 131121227) is tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H](CO)[C@H]1CO.
What is the InChIKey of tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate?
The InChIKey is CTKPZZNTWZSUIJ-IWSPIJDZSA-N. The full InChI is InChI=1S/C11H21NO4/c1-11(2,3)16-10(15)12-9-4-7(5-13)8(9)6-14/h7-9,13-14H,4-6H2,1-3H3,(H,12,15)/t7-,8-,9-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate?
tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate has a molecular weight of 231.29 g/mol, XLogP of 0.50, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate is sourced from PubChem (CID 131121227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).