methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate

C24H28N2O6 — CID 18599215

IUPACmethyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
SMILES[C-]#[N+][C@]1(C(C)(C)OC(=O)OCc2ccccc2)C(=O)N(C(C(=O)OC)=C(C)C)[C@@H]1CC=C
InChIInChI=1S/C24H28N2O6/c1-8-12-18-24(25-6,21(28)26(18)19(16(2)3)20(27)30-7)23(4,5)32-22(29)31-15-17-13-10-9-11-14-17/h8-11,13-14,18H,1,12,15H2,2-5,7H3/t18-,24+/m1/s1
InChIKeyBYJXJFPPBNONFV-KOSHJBKYSA-N
MW440.50 g/mol
LogP4.03
Rot. Bonds8

About methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate

methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate (PubChem CID 18599215) has the molecular formula C24H28N2O6 and a molecular weight of 440.50 g/mol. Its IUPAC name is methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
PubChem CID18599215
Molecular FormulaC24H28N2O6
Molecular Weight440.50 g/mol
Exact Mass440.19
IUPAC Namemethyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
SMILES[C-]#[N+][C@]1(C(C)(C)OC(=O)OCc2ccccc2)C(=O)N(C(C(=O)OC)=C(C)C)[C@@H]1CC=C
InChIInChI=1S/C24H28N2O6/c1-8-12-18-24(25-6,21(28)26(18)19(16(2)3)20(27)30-7)23(4,5)32-22(29)31-15-17-13-10-9-11-14-17/h8-11,13-14,18H,1,12,15H2,2-5,7H3/t18-,24+/m1/s1
InChIKeyBYJXJFPPBNONFV-KOSHJBKYSA-N
XLogP4.03
TPSA86.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate
CID 56635374
methyl 3-methyl-2-[(3R,4R)-2-oxo-3-[(2-oxo-2-phenylmethoxyethyl)amino]-4-prop-2-enylazetidin-1-yl]but-2-enoate
CID 67947345
benzyl 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
CID 70532002
benzyl 2-[(3S,4S)-3-(2-hydroxypropan-2-yl)-2-oxo-4-prop-2-enylazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 54112582
benzyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidine-1-carboxylate
CID 131636835
benzyl 2-[2-acetyloxy-3-methoxy-4-oxo-3-[(2-phenylacetyl)amino]azetidin-1-yl]-3-methylbut-2-enoate
CID 54128149
methyl 3-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)pentanoate
CID 10968354
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
benzyl 2-methylprop-2-enoate;prop-2-enamide
CID 174871125
benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175774895
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609
3-O-benzyl 6-O'-tert-butyl 6-O-methyl 3-azabicyclo[3.1.0]hexane-3,6,6-tricarboxylate
CID 57134384

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate (CID 18599215) is methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate is [C-]#[N+][C@]1(C(C)(C)OC(=O)OCc2ccccc2)C(=O)N(C(C(=O)OC)=C(C)C)[C@@H]1CC=C.
What is the InChIKey of methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate?
The InChIKey is BYJXJFPPBNONFV-KOSHJBKYSA-N. The full InChI is InChI=1S/C24H28N2O6/c1-8-12-18-24(25-6,21(28)26(18)19(16(2)3)20(27)30-7)23(4,5)32-22(29)31-15-17-13-10-9-11-14-17/h8-11,13-14,18H,1,12,15H2,2-5,7H3/t18-,24+/m1/s1.
What are the key properties of methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate?
methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate has a molecular weight of 440.50 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3R,4R)-3-isocyano-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate is sourced from PubChem (CID 18599215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).