tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate

C13H23NO4 — CID 165468135

IUPACtert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate
SMILESCCC(=O)[C@@H]1CO[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-11(15)9-6-10(17-8-9)7-14-12(16)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyHWYZFFGEHUKYMT-UWVGGRQHSA-N
MW257.33 g/mol
LogP1.90
Rot. Bonds4

About tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate

tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate (PubChem CID 165468135) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate
PubChem CID165468135
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Nametert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate
SMILESCCC(=O)[C@@H]1CO[C@H](CNC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H23NO4/c1-5-11(15)9-6-10(17-8-9)7-14-12(16)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,16)/t9-,10-/m0/s1
InChIKeyHWYZFFGEHUKYMT-UWVGGRQHSA-N
XLogP1.90
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[[(2S,5S)-5-methylmorpholin-2-yl]methyl]carbamate
CID 130681607
tert-butyl N-[[(2R,5S)-5-(hydroxymethyl)oxolan-2-yl]methyl]carbamate
CID 21029270
lithium (2R,4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxetane-2-carboxylate
CID 155858694
[(3S,6R)-6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxan-3-yl] methanesulfonate
CID 138696976
tert-butyl N-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexyl]methyl]carbamate
CID 22668023
tert-butyl N-[[(2S)-morpholin-2-yl]methyl]carbamate
CID 42556133
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635
tert-butyl N-[[4-(2-aminoacetyl)cyclohexyl]methyl]carbamate
CID 82379242
tert-butyl N-[3-(ethylcarbamoyl)cyclopentyl]carbamate
CID 123825419
(2R,5S)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]oxolane-2-carboxylic acid
CID 96837502
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
(2S)-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]morpholine-4-carboxylic acid
CID 68684608

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate (CID 165468135) is tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate is CCC(=O)[C@@H]1CO[C@H](CNC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate?
The InChIKey is HWYZFFGEHUKYMT-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H23NO4/c1-5-11(15)9-6-10(17-8-9)7-14-12(16)18-13(2,3)4/h9-10H,5-8H2,1-4H3,(H,14,16)/t9-,10-/m0/s1.
What are the key properties of tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate?
tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate has a molecular weight of 257.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S,4S)-4-propanoyloxolan-2-yl]methyl]carbamate is sourced from PubChem (CID 165468135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).