2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid

C17H22N2O5 — CID 101003349

IUPAC2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@]1(Cc2ccccc2)CN(CC(=O)O)C1=O
InChIInChI=1S/C17H22N2O5/c1-16(2,3)24-15(23)18-17(9-12-7-5-4-6-8-12)11-19(14(17)22)10-13(20)21/h4-8H,9-11H2,1-3H3,(H,18,23)(H,20,21)/t17-/m1/s1
InChIKeySWBCOLIYKRGNFX-QGZVFWFLSA-N
MW334.37 g/mol
LogP1.42
Rot. Bonds5

About 2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid

2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid (PubChem CID 101003349) has the molecular formula C17H22N2O5 and a molecular weight of 334.37 g/mol. Its IUPAC name is 2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid
PubChem CID101003349
Molecular FormulaC17H22N2O5
Molecular Weight334.37 g/mol
Exact Mass334.15
IUPAC Name2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid
SMILESCC(C)(C)OC(=O)N[C@]1(Cc2ccccc2)CN(CC(=O)O)C1=O
InChIInChI=1S/C17H22N2O5/c1-16(2,3)24-15(23)18-17(9-12-7-5-4-6-8-12)11-19(14(17)22)10-13(20)21/h4-8H,9-11H2,1-3H3,(H,18,23)(H,20,21)/t17-/m1/s1
InChIKeySWBCOLIYKRGNFX-QGZVFWFLSA-N
XLogP1.42
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.37
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(2R)-2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]propanoyl]amino]-2-methylpropanoic acid
CID 71526925
(3S,6R)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,8-tetrahydro-1H-azaborolo[1,2-a]azaborinine-3-carboxylic acid
CID 59958685
methyl (3S,6R,7aR)-6-benzyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,7,7a-tetrahydropyrrolo[2,1-b][1,3]thiazole-3-carboxylate
CID 24879924
3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carboxylic acid
CID 154499539
tert-butyl N-[1-(phenylmethoxymethyl)cyclopropyl]carbamate
CID 10934734
tert-butyl N-(5-benzyl-7-methyl-5-azaspiro[2.4]heptan-7-yl)carbamate;tert-butyl N-(5-benzyl-7-methyl-4-oxo-5-azaspiro[2.4]heptan-7-yl)carbamate
CID 161174693
benzyl N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-bicyclo[2.2.2]octanyl]carbamate
CID 135397622
tert-butyl N-[1-(2-phenylmethoxyethyl)cyclopropyl]carbamate
CID 118177257
tert-butyl 2-[(3R,5E)-3-benzyl-5-(2-ethoxy-2-oxoethylidene)-2-oxo-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl]acetate
CID 11756509
tert-butyl N-(2-benzyl-2-azabicyclo[3.1.1]heptan-5-yl)carbamate
CID 139492500
tert-butyl N-(3-benzyl-5-fluoro-3-azabicyclo[3.1.1]heptan-1-yl)carbamate
CID 139713311
tert-butyl N-[1-[(2-phenylethylamino)methyl]cyclobutyl]carbamate
CID 104872135

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid?
The IUPAC name of 2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid (CID 101003349) is 2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid?
The canonical SMILES for 2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid is CC(C)(C)OC(=O)N[C@]1(Cc2ccccc2)CN(CC(=O)O)C1=O.
What is the InChIKey of 2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid?
The InChIKey is SWBCOLIYKRGNFX-QGZVFWFLSA-N. The full InChI is InChI=1S/C17H22N2O5/c1-16(2,3)24-15(23)18-17(9-12-7-5-4-6-8-12)11-19(14(17)22)10-13(20)21/h4-8H,9-11H2,1-3H3,(H,18,23)(H,20,21)/t17-/m1/s1.
What are the key properties of 2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid?
2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid has a molecular weight of 334.37 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]acetic acid is sourced from PubChem (CID 101003349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).