2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate

C15H26FNO5 — CID 126670667

IUPAC2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1CC([C@@H](F)CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26FNO5/c1-5-6-7-21-13(19)12-8-11(10(16)9-18)17(12)14(20)22-15(2,3)4/h10-12,18H,5-9H2,1-4H3/t10-,11?,12-/m0/s1
InChIKeyMQDFOOMMMILKSM-PRWSFJOGSA-N
MW319.37 g/mol
LogP2.04
Rot. Bonds6

About 2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate

2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate (PubChem CID 126670667) has the molecular formula C15H26FNO5 and a molecular weight of 319.37 g/mol. Its IUPAC name is 2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate
PubChem CID126670667
Molecular FormulaC15H26FNO5
Molecular Weight319.37 g/mol
Exact Mass319.18
IUPAC Name2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate
SMILESCCCCOC(=O)[C@@H]1CC([C@@H](F)CO)N1C(=O)OC(C)(C)C
InChIInChI=1S/C15H26FNO5/c1-5-6-7-21-13(19)12-8-11(10(16)9-18)17(12)14(20)22-15(2,3)4/h10-12,18H,5-9H2,1-4H3/t10-,11?,12-/m0/s1
InChIKeyMQDFOOMMMILKSM-PRWSFJOGSA-N
XLogP2.04
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-O-butyl 1-O-tert-butyl (2S)-5-ethenylpyrrolidine-1,2-dicarboxylate
CID 129090457
2-O-butyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 67523029
1-O-tert-butyl 2-O-hexyl 4-hydroxypyrrolidine-1,2-dicarboxylate
CID 170975970
2-O-tert-butyl 3-O-ethyl (3R)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 58405350
2-O-tert-butyl 3-O-ethyl 2-azabicyclo[3.1.0]hexane-2,3-dicarboxylate
CID 21339072
2-O-butyl 1-O-tert-butyl (2S,4S)-4-[(dimethylamino)methyl]-4-fluoropyrrolidine-1,2-dicarboxylate
CID 126670857
3-O-butyl 1-O-tert-butyl (3S)-pyrrolidine-1,3-dicarboxylate
CID 71154758
1-O-butyl 4-O-tert-butyl cyclohexane-1,4-dicarboxylate
CID 66984653
1-O-tert-butyl 2-O-ethyl 5-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150368389
tert-butyl (2S)-2-[1-[(2S)-2-(2-butoxycarbonylpyrrolidine-1-carbonyl)pyrrolidin-1-yl]-2-oxo-2-(propan-2-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 129134163
2-O-tert-butyl 3-O-nonyl (3S,4aS,8aR)-6-oxo-1,3,4,4a,5,7,8,8a-octahydroisoquinoline-2,3-dicarboxylate
CID 162432833
5-decoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 151049180

Frequently Asked Questions

What is the IUPAC name of 2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate?
The IUPAC name of 2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate (CID 126670667) is 2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate is CCCCOC(=O)[C@@H]1CC([C@@H](F)CO)N1C(=O)OC(C)(C)C.
What is the InChIKey of 2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate?
The InChIKey is MQDFOOMMMILKSM-PRWSFJOGSA-N. The full InChI is InChI=1S/C15H26FNO5/c1-5-6-7-21-13(19)12-8-11(10(16)9-18)17(12)14(20)22-15(2,3)4/h10-12,18H,5-9H2,1-4H3/t10-,11?,12-/m0/s1.
What are the key properties of 2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate?
2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate has a molecular weight of 319.37 g/mol, XLogP of 2.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-butyl 1-O-tert-butyl (2S)-4-[(1R)-1-fluoro-2-hydroxyethyl]azetidine-1,2-dicarboxylate is sourced from PubChem (CID 126670667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).