1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid

C16H17N3O6 — CID 70453484

IUPAC1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid
SMILESO=C(NC1CN(C(=O)N2CCC2C(=O)O)C1=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O6/c20-13-11(17-15(23)25-9-10-4-2-1-3-5-10)8-19(13)16(24)18-7-6-12(18)14(21)22/h1-5,11-12H,6-9H2,(H,17,23)(H,21,22)
InChIKeyPGKIFSUFOSWFCL-UHFFFAOYSA-N
MW347.33 g/mol
LogP0.40
Rot. Bonds4

About 1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid

1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid (PubChem CID 70453484) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is 1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid
PubChem CID70453484
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid
SMILESO=C(NC1CN(C(=O)N2CCC2C(=O)O)C1=O)OCc1ccccc1
InChIInChI=1S/C16H17N3O6/c20-13-11(17-15(23)25-9-10-4-2-1-3-5-10)8-19(13)16(24)18-7-6-12(18)14(21)22/h1-5,11-12H,6-9H2,(H,17,23)(H,21,22)
InChIKeyPGKIFSUFOSWFCL-UHFFFAOYSA-N
XLogP0.40
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[(3S)-1-amino-2-oxoazetidin-3-yl]carbamate
CID 13132707
[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate
CID 88676033
2-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]acetic acid
CID 23213435
tert-butyl (3S)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 11290557
(3S,6S)-5-oxo-6-(phenylmethoxycarbonylamino)-1,2,3,6,7,8,9,9a-octahydropyrrolo[1,2-a]azepine-3-carboxylic acid
CID 58573005
benzyl N-(1-methyl-2-oxopiperidin-3-yl)carbamate
CID 58782089
(2S)-1-(3-phenylmethoxyazetidine-1-carbonyl)azetidine-2-carboxylic acid
CID 166278055
sodium;hydride;2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-sulfonic acid
CID 173435022
benzyl N-(1-cyano-2-methyl-3-oxodiazinan-4-yl)carbamate
CID 78099211
methoxy-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]phosphinic acid
CID 13366890
benzyl N-[(1S)-2-oxocyclohexyl]carbamate
CID 14219049
methoxy-[2-oxo-3-(phenylmethoxycarbonylamino)azetidin-1-yl]phosphinate
CID 86739707

Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid (CID 70453484) is 1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid is O=C(NC1CN(C(=O)N2CCC2C(=O)O)C1=O)OCc1ccccc1.
What is the InChIKey of 1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid?
The InChIKey is PGKIFSUFOSWFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O6/c20-13-11(17-15(23)25-9-10-4-2-1-3-5-10)8-19(13)16(24)18-7-6-12(18)14(21)22/h1-5,11-12H,6-9H2,(H,17,23)(H,21,22).
What are the key properties of 1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid?
1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid has a molecular weight of 347.33 g/mol, XLogP of 0.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 70453484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).