1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate

C14H23NO6 — CID 127255801

IUPAC1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-6-19-11(16)9-8-10(12(17)20-7-2)15(9)13(18)21-14(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10+
InChIKeyHWUJJICITUTJRX-AOOOYVTPSA-N
MW301.34 g/mol
LogP1.49
Rot. Bonds4

About 1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate

1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate (PubChem CID 127255801) has the molecular formula C14H23NO6 and a molecular weight of 301.34 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate
PubChem CID127255801
Molecular FormulaC14H23NO6
Molecular Weight301.34 g/mol
Exact Mass301.15
IUPAC Name1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate
SMILESCCOC(=O)[C@H]1C[C@@H](C(=O)OCC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23NO6/c1-6-19-11(16)9-8-10(12(17)20-7-2)15(9)13(18)21-14(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10+
InChIKeyHWUJJICITUTJRX-AOOOYVTPSA-N
XLogP1.49
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

(S)-Azetidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 14821736
Azetidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 14821735
2-[(Tert-butoxy)carbonyl]-7-oxa-2-azaspiro[3.5]nonane-1-carboxylic acid
CID 122155824
Dimethyl (S)-2-[Bis(Boc)amino]pentanedioate
CID 10643187
Di-tert-butyl azetidine-1,2-dicarboxylate
CID 14821737
tert-butyl (3R)-3-(3-ethoxy-3-oxopropyl)morpholine-4-carboxylate
CID 122484559
1-tert-Butyl 2-methyl (2R)-azetidine-1,2-dicarboxylate
CID 57415867
tert-butyl (4S)-4-(3-methoxy-3-oxopropyl)-5-oxo-1,3-oxazolidine-3-carboxylate
CID 101064258
tert-butyl (2R,3S)-3-(2-methoxy-2-oxoethyl)-1-(2,2,2-trifluoroacetyl)azetidine-2-carboxylate
CID 24797047
1-O-tert-butyl 2-O-methyl (2R,4R)-4-methylazetidine-1,2-dicarboxylate
CID 131218476
tert-butyl (4S)-4-(3-ethoxy-3-oxopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10518403
Dimethyl N,N-bis(tert-butoxycarbonyl)-D-glutamate
CID 10937649

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate (CID 127255801) is 1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate is CCOC(=O)[C@H]1C[C@@H](C(=O)OCC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate?
The InChIKey is HWUJJICITUTJRX-AOOOYVTPSA-N. The full InChI is InChI=1S/C14H23NO6/c1-6-19-11(16)9-8-10(12(17)20-7-2)15(9)13(18)21-14(3,4)5/h9-10H,6-8H2,1-5H3/t9-,10+.
What are the key properties of 1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate?
1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate has a molecular weight of 301.34 g/mol, XLogP of 1.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,4-O-diethyl (2S,4R)-azetidine-1,2,4-tricarboxylate is sourced from PubChem (CID 127255801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).