1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid

C17H23NO5 — CID 130942511

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(COCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-10-17(11-18,14(19)20)12-22-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
InChIKeyNKKDPOHKWKYWLT-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.52
Rot. Bonds5

About 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid (PubChem CID 130942511) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
PubChem CID130942511
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(COCc2ccccc2)(C(=O)O)C1
InChIInChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-10-17(11-18,14(19)20)12-22-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20)
InChIKeyNKKDPOHKWKYWLT-UHFFFAOYSA-N
XLogP2.52
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azane;(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)pyrrolidine-3-carboxylic acid
CID 135322720
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
tert-butyl 3-(aminomethyl)-3-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 178200596
tert-butyl 4-methoxy-4-(phenylmethoxymethyl)piperidine-1-carboxylate
CID 71268626
tert-butyl 3-formyl-3-phenylmethoxyazetidine-1-carboxylate
CID 115052850
tert-butyl (3R)-3-formyl-3-(phenylmethoxymethyl)pyrrolidine-1-carboxylate
CID 166506659
tert-butyl 3-hydroxy-3-(6-phenylmethoxyhexyl)azetidine-1-carboxylate
CID 134481465
3-[(3-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 162422874
(5S)-5-methyl-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-phenylmethoxycarbonyl-2,7-diazaspiro[3.4]octane-5-carboxylic acid
CID 155893633
1-O,4-O-ditert-butyl 2-O-methyl 2-(phenylmethoxymethyl)piperazine-1,2,4-tricarboxylate
CID 118358792
6-O-benzyl 2-O-tert-butyl 8-fluoro-8-(hydroxymethyl)-2,6-diazaspiro[3.4]octane-2,6-dicarboxylate
CID 155893237
tert-butyl 5-(phenylmethoxymethyl)-1,3-dihydroisoindole-2-carboxylate
CID 24766823

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid (CID 130942511) is 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(COCc2ccccc2)(C(=O)O)C1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid?
The InChIKey is NKKDPOHKWKYWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-16(2,3)23-15(21)18-10-17(11-18,14(19)20)12-22-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,19,20).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid has a molecular weight of 321.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(phenylmethoxymethyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 130942511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).