1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate

C27H31NO7 — CID 134943132

IUPAC1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H31NO7/c1-6-33-23(30)27(24(31)34-7-2)20(18-14-10-8-11-15-18)21(22(29)19-16-12-9-13-17-19)28(27)25(32)35-26(3,4)5/h8-17,20-21H,6-7H2,1-5H3/t20-,21+/m1/s1
InChIKeyPPDMQWXITGATEJ-RTWAWAEBSA-N
MW481.55 g/mol
LogP4.14
Rot. Bonds7

About 1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate

1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate (PubChem CID 134943132) has the molecular formula C27H31NO7 and a molecular weight of 481.55 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate
PubChem CID134943132
Molecular FormulaC27H31NO7
Molecular Weight481.55 g/mol
Exact Mass481.21
IUPAC Name1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H31NO7/c1-6-33-23(30)27(24(31)34-7-2)20(18-14-10-8-11-15-18)21(22(29)19-16-12-9-13-17-19)28(27)25(32)35-26(3,4)5/h8-17,20-21H,6-7H2,1-5H3/t20-,21+/m1/s1
InChIKeyPPDMQWXITGATEJ-RTWAWAEBSA-N
XLogP4.14
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

diethyl (3R,4S)-1,4-dibenzoyl-3-(4-chlorophenyl)azetidine-2,2-dicarboxylate
CID 46845581
diethyl (3R,4S)-1,4-dibenzoyl-3-phenylazetidine-2,2-dicarboxylate
CID 101515481
diethyl (3R,4S)-1,4-dibenzoyl-3-(4-methylphenyl)azetidine-2,2-dicarboxylate
CID 101515483
diethyl (3R,4S)-1,4-dibenzoyl-3-(4-bromophenyl)azetidine-2,2-dicarboxylate
CID 101515486
diethyl (3R,4S)-1,4-dibenzoyl-3-(3-chlorophenyl)azetidine-2,2-dicarboxylate
CID 101515487
diethyl (3R,4S)-1,4-dibenzoyl-3-(2-chlorophenyl)azetidine-2,2-dicarboxylate
CID 101515488
diethyl (3R,4S)-1-benzoyl-4-(4-methylbenzoyl)-3-phenylazetidine-2,2-dicarboxylate
CID 101515493
diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-2,2-dicarboxylate
CID 134943133
Diethyl 2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-2-yl]-phenylmethyl]propanedioate
CID 166440923
Ethyl 2-(1-acetyl-2-benzoyl-4-oxoazetidin-3-yl)acetate
CID 9861241
ethyl 2-[(2S,3R)-1-acetyl-2-benzoyl-4-oxoazetidin-3-yl]acetate
CID 53984282
ethyl 2-[(2R,3R)-1-acetyl-2-benzoyl-4-oxoazetidin-3-yl]acetate
CID 53984283

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate (CID 134943132) is 1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](c2ccccc2)[C@@H](C(=O)c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate?
The InChIKey is PPDMQWXITGATEJ-RTWAWAEBSA-N. The full InChI is InChI=1S/C27H31NO7/c1-6-33-23(30)27(24(31)34-7-2)20(18-14-10-8-11-15-18)21(22(29)19-16-12-9-13-17-19)28(27)25(32)35-26(3,4)5/h8-17,20-21H,6-7H2,1-5H3/t20-,21+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate?
1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate has a molecular weight of 481.55 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,2-O'-diethyl (3R,4S)-4-benzoyl-3-phenylazetidine-1,2,2-tricarboxylate is sourced from PubChem (CID 134943132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).