tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate

C12H23NO5 — CID 70971315

IUPACtert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate
SMILESCC1OC[C@@H]([C@H](O)[C@@H](C)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5/c1-7(14)10(15)9-6-17-8(2)13(9)11(16)18-12(3,4)5/h7-10,14-15H,6H2,1-5H3/t7-,8?,9+,10-/m1/s1
InChIKeyGDNLAVLMCAXTPA-JOUUOIQHSA-N
MW261.32 g/mol
LogP0.71
Rot. Bonds2

About tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70971315) has the molecular formula C12H23NO5 and a molecular weight of 261.32 g/mol. Its IUPAC name is tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate
PubChem CID70971315
Molecular FormulaC12H23NO5
Molecular Weight261.32 g/mol
Exact Mass261.16
IUPAC Nametert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate
SMILESCC1OC[C@@H]([C@H](O)[C@@H](C)O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H23NO5/c1-7(14)10(15)9-6-17-8(2)13(9)11(16)18-12(3,4)5/h7-10,14-15H,6H2,1-5H3/t7-,8?,9+,10-/m1/s1
InChIKeyGDNLAVLMCAXTPA-JOUUOIQHSA-N
XLogP0.71
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate (CID 70971315) is tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate is CC1OC[C@@H]([C@H](O)[C@@H](C)O)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GDNLAVLMCAXTPA-JOUUOIQHSA-N. The full InChI is InChI=1S/C12H23NO5/c1-7(14)10(15)9-6-17-8(2)13(9)11(16)18-12(3,4)5/h7-10,14-15H,6H2,1-5H3/t7-,8?,9+,10-/m1/s1.
What are the key properties of tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 261.32 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70971315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).