tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate

C12H23NO4 — CID 170391498

IUPACtert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate
SMILESCC[C@@H]1C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C12H23NO4/c1-5-8-6-10(14)9(7-16-8)13-11(15)17-12(2,3)4/h8-10,14H,5-7H2,1-4H3,(H,13,15)/t8-,9+,10-/m1/s1
InChIKeyLIIPFHMGURWKBW-KXUCPTDWSA-N
MW245.32 g/mol
LogP1.44
Rot. Bonds2

About tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate

tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate (PubChem CID 170391498) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate
PubChem CID170391498
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nametert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate
SMILESCC[C@@H]1C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)CO1
InChIInChI=1S/C12H23NO4/c1-5-8-6-10(14)9(7-16-8)13-11(15)17-12(2,3)4/h8-10,14H,5-7H2,1-4H3,(H,13,15)/t8-,9+,10-/m1/s1
InChIKeyLIIPFHMGURWKBW-KXUCPTDWSA-N
XLogP1.44
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[(2R,5R)-2-ethyl-3-oxabicyclo[4.1.0]heptan-5-yl]carbamate
CID 170391492
tert-butyl N-[(1R,2R,3S,4S)-2,3,4-trihydroxycyclopentyl]carbamate
CID 110144322
tert-butyl N-[(2S,3S)-2-(hydroxymethyl)oxetan-3-yl]carbamate
CID 24774076
methyl (1S,3S,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 2734526
trans-methyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 142048047
tert-butyl N-[(1R,2R,4S)-4-(aminomethyl)-2-hydroxycyclopentyl]carbamate
CID 139026814
tert-butyl N-[(1R,2R)-2-methylcyclopropyl]carbamate
CID 121309332
cis-ethyl (3R,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 153283100
tert-butyl N-[(1S,3S)-3-hydroxycyclopentyl]carbamate;tert-butyl N-[(1R,3R)-3-hydroxycyclopentyl]carbamate
CID 86222893
(1S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylic acid
CID 59781617
tert-butyl N-[(1S,2S,4R)-2-hydroxy-4-methylcyclohexyl]carbamate
CID 154537617
tert-butyl N-[(3S,4R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl]carbamate
CID 10936954

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate (CID 170391498) is tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate is CC[C@@H]1C[C@@H](O)[C@@H](NC(=O)OC(C)(C)C)CO1.
What is the InChIKey of tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate?
The InChIKey is LIIPFHMGURWKBW-KXUCPTDWSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-8-6-10(14)9(7-16-8)13-11(15)17-12(2,3)4/h8-10,14H,5-7H2,1-4H3,(H,13,15)/t8-,9+,10-/m1/s1.
What are the key properties of tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate?
tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate has a molecular weight of 245.32 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R,6R)-6-ethyl-4-hydroxyoxan-3-yl]carbamate is sourced from PubChem (CID 170391498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).