tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate

C12H21NO5 — CID 97168117

IUPACtert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate
SMILESCOC(=O)C[C@H](O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-8(7-13)9(14)5-10(15)17-4/h8-9,14H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyRMEWSSZNDWQGOU-VIFPVBQESA-N
MW259.30 g/mol
LogP0.78
Rot. Bonds3

About tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate

tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate (PubChem CID 97168117) has the molecular formula C12H21NO5 and a molecular weight of 259.30 g/mol. Its IUPAC name is tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate
PubChem CID97168117
Molecular FormulaC12H21NO5
Molecular Weight259.30 g/mol
Exact Mass259.14
IUPAC Nametert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate
SMILESCOC(=O)C[C@H](O)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-8(7-13)9(14)5-10(15)17-4/h8-9,14H,5-7H2,1-4H3/t9-/m0/s1
InChIKeyRMEWSSZNDWQGOU-VIFPVBQESA-N
XLogP0.78
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-hydroxy-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 58520870
tert-butyl 3-[(1R)-1-amino-2-methoxy-2-oxoethyl]azetidine-1-carboxylate
CID 124585912
tert-butyl 3-(3-hydroxybutan-2-yl)azetidine-1-carboxylate
CID 135396451
tert-butyl 3-[(S)-cyclopropyl(hydroxy)methyl]azetidine-1-carboxylate
CID 154703134
tert-butyl 6-(3-methoxy-3-oxopropanoyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135396371
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl 4-(1,3-dihydroxypropyl)piperidine-1-carboxylate;tert-butyl 4-(3-ethoxy-1-hydroxy-3-oxopropyl)piperidine-1-carboxylate
CID 159306829
tert-butyl 3-(1-chloroethyl)azetidine-1-carboxylate
CID 71633200
tert-butyl 3-propan-2-yloxyazetidine-1-carboxylate
CID 59346870
tert-butyl 3-[(1R)-1-aminoethyl]azetidine-1-carboxylate
CID 86332880
tert-butyl 3-(1-amino-2-hydroxyethyl)azetidine-1-carboxylate
CID 83910033
tert-butyl 3-[(1R)-1-(propan-2-ylamino)ethyl]azetidine-1-carboxylate
CID 97174928

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate (CID 97168117) is tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate is COC(=O)C[C@H](O)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate?
The InChIKey is RMEWSSZNDWQGOU-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO5/c1-12(2,3)18-11(16)13-6-8(7-13)9(14)5-10(15)17-4/h8-9,14H,5-7H2,1-4H3/t9-/m0/s1.
What are the key properties of tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate?
tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate has a molecular weight of 259.30 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1S)-1-hydroxy-3-methoxy-3-oxopropyl]azetidine-1-carboxylate is sourced from PubChem (CID 97168117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).