tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate

C13H25NO4 — CID 169067980

IUPACtert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate
SMILESCO[C@@H]1CCC[C@H](CO)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(16)14-11-9(8-15)6-5-7-10(11)17-4/h9-11,15H,5-8H2,1-4H3,(H,14,16)/t9-,10-,11-/m1/s1
InChIKeyARQWRFBUDBKEHY-GMTAPVOTSA-N
MW259.35 g/mol
LogP1.69
Rot. Bonds3

About tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate

tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate (PubChem CID 169067980) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate
PubChem CID169067980
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate
SMILESCO[C@@H]1CCC[C@H](CO)[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(16)14-11-9(8-15)6-5-7-10(11)17-4/h9-11,15H,5-8H2,1-4H3,(H,14,16)/t9-,10-,11-/m1/s1
InChIKeyARQWRFBUDBKEHY-GMTAPVOTSA-N
XLogP1.69
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-(2-fluoro-6-methoxycyclohexyl)carbamate;ethane
CID 123574616
tert-butyl N-[(1R,5S,6R,7R)-7-(hydroxymethyl)-6-bicyclo[3.2.0]heptanyl]carbamate
CID 178194186
tert-butyl N-[(1R,6S)-7-bicyclo[4.1.0]heptanyl]carbamate
CID 42604411
tert-butyl N-[(1S,2S,4S,7S)-2-(hydroxymethyl)-7-bicyclo[2.2.1]heptanyl]carbamate
CID 129451895
tert-butyl N-[(1S,3R)-3-(hydroxymethyl)cyclohexyl]carbamate
CID 83823767
tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate
CID 169190605
tert-butyl N-[2-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-(2-ethylcyclopentyl)carbamate
CID 131075497
methyl N-[(1R,2S)-2-(hydroxymethyl)cyclopentyl]carbamate
CID 130640113
2-[(1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentyl]acetic acid
CID 34176591
tert-butyl 2-[(1S,2R)-2-(hydroxymethyl)cyclopentyl]acetate
CID 165062523
tert-butyl N-[(1S,4R)-4-amino-2-methoxycyclopentyl]carbamate
CID 143194113

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate (CID 169067980) is tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate is CO[C@@H]1CCC[C@H](CO)[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate?
The InChIKey is ARQWRFBUDBKEHY-GMTAPVOTSA-N. The full InChI is InChI=1S/C13H25NO4/c1-13(2,3)18-12(16)14-11-9(8-15)6-5-7-10(11)17-4/h9-11,15H,5-8H2,1-4H3,(H,14,16)/t9-,10-,11-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate?
tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate has a molecular weight of 259.35 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate is sourced from PubChem (CID 169067980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).