methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate

C18H22N2O5 — CID 102241618

IUPACmethyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)N1C[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)19-13-11-20(15(13)21)14(16(22)24-4)10-12-8-6-5-7-9-12/h5-10,13H,11H2,1-4H3,(H,19,23)/b14-10-/t13-/m0/s1
InChIKeyRBKIEYSHYLFWTQ-ODUNQGDFSA-N
MW346.38 g/mol
LogP1.94
Rot. Bonds4

About methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate

methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate (PubChem CID 102241618) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate
PubChem CID102241618
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Namemethyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)N1C[C@H](NC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)19-13-11-20(15(13)21)14(16(22)24-4)10-12-8-6-5-7-9-12/h5-10,13H,11H2,1-4H3,(H,19,23)/b14-10-/t13-/m0/s1
InChIKeyRBKIEYSHYLFWTQ-ODUNQGDFSA-N
XLogP1.94
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(2-oxo-1-trityloxyazetidin-3-yl)carbamate
CID 139885591
tert-butyl N-[(3S)-1-(methylamino)-2-oxoazetidin-3-yl]carbamate
CID 11117423
2-[carboxymethyl-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidine-1-carbonyl]amino]acetic acid
CID 18601852
methyl 3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydro-1H-1,5-benzodiazepine-5-carboxylate
CID 21201838
tert-butyl N-[5-(2-methoxyacetyl)-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-3-yl]carbamate
CID 21201916
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-[5-[2-(dimethylamino)-2-oxoethyl]-1-(2,2-dimethylpropanoyl)-4-oxo-2,3-dihydro-1,5-benzodiazepin-3-yl]carbamate
CID 21201990
tert-butyl N-[(3S)-2-oxo-1-phenylmethoxyazepan-3-yl]carbamate
CID 165341882
tert-butyl N-[(3S)-1-(cyclopropanecarbonyl)-2-oxoazepan-3-yl]carbamate
CID 91311843
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl 2-[(Z)-[2-[[(3S)-1-[(E)-1-[4-(hydroxymethyl)phenyl]-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]-2-oxoazetidin-3-yl]amino]-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-thiazol-4-yl]-2-oxoethylidene]amino]oxy-2-methylpropanoate
CID 155179438
methyl (3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-3-carboxylate
CID 67801118

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate (CID 102241618) is methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)N1C[C@H](NC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate?
The InChIKey is RBKIEYSHYLFWTQ-ODUNQGDFSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)19-13-11-20(15(13)21)14(16(22)24-4)10-12-8-6-5-7-9-12/h5-10,13H,11H2,1-4H3,(H,19,23)/b14-10-/t13-/m0/s1.
What are the key properties of methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate?
methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate has a molecular weight of 346.38 g/mol, XLogP of 1.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxoazetidin-1-yl]-3-phenylprop-2-enoate is sourced from PubChem (CID 102241618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).