3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid

C16H21NO4 — CID 91090343

IUPAC3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
SMILESCC(C)(C)C1(C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-15(2,3)16(13(18)19)10-17(11-16)14(20)21-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)
InChIKeyZUJMWRKOMCEAHW-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.76
Rot. Bonds3

About 3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid

3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid (PubChem CID 91090343) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is 3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
PubChem CID91090343
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
SMILESCC(C)(C)C1(C(=O)O)CN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C16H21NO4/c1-15(2,3)16(13(18)19)10-17(11-16)14(20)21-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19)
InChIKeyZUJMWRKOMCEAHW-UHFFFAOYSA-N
XLogP2.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
3-phenyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 118998171
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
3-methyl-1-phenylmethoxycarbonylazetidine-3-carboxylate
CID 91666202
(3R)-3-methyl-4-methylidene-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68862416
benzyl 3-methyl-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]azetidine-1-carboxylate
CID 170985624
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3-ethoxy-3-methylazetidine-1-carboxylate
CID 130804628
3-ethyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 63146599
benzyl 2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 130138481

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The IUPAC name of 3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid (CID 91090343) is 3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The canonical SMILES for 3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid is CC(C)(C)C1(C(=O)O)CN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of 3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
The InChIKey is ZUJMWRKOMCEAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2,3)16(13(18)19)10-17(11-16)14(20)21-9-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3,(H,18,19).
What are the key properties of 3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid?
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid has a molecular weight of 291.35 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid is sourced from PubChem (CID 91090343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).