tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate

C13H23NO5 — CID 10923727

IUPACtert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]1[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(16)14-6-8(14)10-9(7-15)17-13(4,5)18-10/h8-10,15H,6-7H2,1-5H3/t8-,9+,10+,14?/m1/s1
InChIKeyQQYAQVPLWNPARY-KIWYXKPISA-N
MW273.33 g/mol
LogP1.12
Rot. Bonds2

About tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate

tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate (PubChem CID 10923727) has the molecular formula C13H23NO5 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
PubChem CID10923727
Molecular FormulaC13H23NO5
Molecular Weight273.33 g/mol
Exact Mass273.16
IUPAC Nametert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]1[C@@H]1OC(C)(C)O[C@H]1CO
InChIInChI=1S/C13H23NO5/c1-12(2,3)19-11(16)14-6-8(14)10-9(7-15)17-13(4,5)18-10/h8-10,15H,6-7H2,1-5H3/t8-,9+,10+,14?/m1/s1
InChIKeyQQYAQVPLWNPARY-KIWYXKPISA-N
XLogP1.12
TPSA68.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-hydroxy-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 68993766
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862
tert-butyl (3aS,4R,7R,7aS)-7-(2,2-dimethylpropanoyloxymethyl)-4-methoxy-2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 11418188
tert-butyl 6,6-difluoro-2-(hydroxymethyl)-1,4-oxazepane-4-carboxylate
CID 175205474
tert-butyl (2S)-2-(hydroxymethyl)-3-methylmorpholine-4-carboxylate
CID 175950110
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
tert-butyl (3aR,4R,7S,7aR)-7-acetyloxy-2,2-dimethyl-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-5-carboxylate
CID 10252891
tert-butyl (3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro-[1,3]dioxolo[4,5-b]pyrrole-4-carboxylate
CID 11337024
tert-butyl 2,2-dimethyl-7-(4-methyl-2-propylpentyl)-4a,6,7,7a-tetrahydro-4H-[1,3]dioxino[5,4-b]pyrrole-5-carboxylate
CID 178169046
tert-butyl (3aR,4S,6aR)-6-hydroxy-4-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazole-3-carboxylate
CID 11833099
tert-butyl (2R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 130614753
ditert-butyl (2R,5S)-2-(hydroxymethyl)-5-methylpiperazine-1,4-dicarboxylate
CID 162711929

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate (CID 10923727) is tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]1[C@@H]1OC(C)(C)O[C@H]1CO.
What is the InChIKey of tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate?
The InChIKey is QQYAQVPLWNPARY-KIWYXKPISA-N. The full InChI is InChI=1S/C13H23NO5/c1-12(2,3)19-11(16)14-6-8(14)10-9(7-15)17-13(4,5)18-10/h8-10,15H,6-7H2,1-5H3/t8-,9+,10+,14?/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate?
tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate has a molecular weight of 273.33 g/mol, XLogP of 1.12, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(4S,5S)-5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]aziridine-1-carboxylate is sourced from PubChem (CID 10923727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).