tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate

C13H25NO4 — CID 169190605

IUPACtert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate
SMILESCO[C@H]1CC[C@H](CO)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(16)14-11-7-10(17-4)6-5-9(11)8-15/h9-11,15H,5-8H2,1-4H3,(H,14,16)/t9-,10+,11+/m1/s1
InChIKeyVJPBVIZJCAWPHV-VWYCJHECSA-N
MW259.35 g/mol
LogP1.69
Rot. Bonds3

About tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate

tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate (PubChem CID 169190605) has the molecular formula C13H25NO4 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate
PubChem CID169190605
Molecular FormulaC13H25NO4
Molecular Weight259.35 g/mol
Exact Mass259.18
IUPAC Nametert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate
SMILESCO[C@H]1CC[C@H](CO)[C@@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H25NO4/c1-13(2,3)18-12(16)14-11-7-10(17-4)6-5-9(11)8-15/h9-11,15H,5-8H2,1-4H3,(H,14,16)/t9-,10+,11+/m1/s1
InChIKeyVJPBVIZJCAWPHV-VWYCJHECSA-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-(hydroxymethyl)cyclopropyl]carbamate
CID 71775631
tert-butyl N-[(2S,5R)-5-fluoro-2-(hydroxymethyl)cyclohexyl]carbamate
CID 170214563
tert-butyl N-[(1R,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]carbamate
CID 131121227
tert-butyl N-[(1S,2R)-2-aminocyclopropyl]carbamate
CID 84766300
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropyl]acetate
CID 85167368
tert-butyl N-[4-[(3-methoxycyclopentyl)amino]cyclohexyl]carbamate
CID 103082835
tert-butyl N-[(1R,6S)-6-(hydroxymethyl)cyclohex-3-en-1-yl]carbamate
CID 101136349
tert-butyl N-[2-[(3-methoxycyclobutyl)amino]cyclopropyl]carbamate
CID 107238333
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
tert-butyl N-[(1R,2S,6R)-2-(hydroxymethyl)-6-methoxycyclohexyl]carbamate
CID 169067980
tert-butyl N-[(1S,3R,4S)-3-amino-4-(hydroxymethyl)cyclopentyl]carbamate
CID 154653441
tert-butyl N-[(1S,4R)-4-amino-2-methoxycyclopentyl]carbamate
CID 143194113

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate (CID 169190605) is tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate is CO[C@H]1CC[C@H](CO)[C@@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate?
The InChIKey is VJPBVIZJCAWPHV-VWYCJHECSA-N. The full InChI is InChI=1S/C13H25NO4/c1-13(2,3)18-12(16)14-11-7-10(17-4)6-5-9(11)8-15/h9-11,15H,5-8H2,1-4H3,(H,14,16)/t9-,10+,11+/m1/s1.
What are the key properties of tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate?
tert-butyl N-[(1S,2S,5S)-2-(hydroxymethyl)-5-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-[(1S,2S,5S)-2-(hydroxymethyl)-5-methoxycyclohexyl]carbamate is sourced from PubChem (CID 169190605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).