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

C23H29NO6 — CID 56635374

IUPACmethyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate
SMILESC=CC[C@@H]1[C@@H](C(C)(C)OC(=O)OCc2ccccc2)C(=O)N1C(C(=O)OC)=C(C)C
InChIInChI=1S/C23H29NO6/c1-7-11-17-18(20(25)24(17)19(15(2)3)21(26)28-6)23(4,5)30-22(27)29-14-16-12-9-8-10-13-16/h7-10,12-13,17-18H,1,11,14H2,2-6H3/t17-,18-/m1/s1
InChIKeyDKABGJYVWHZXDD-QZTJIDSGSA-N
MW415.49 g/mol
LogP3.99
Rot. Bonds8

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

methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate (PubChem CID 56635374) has the molecular formula C23H29NO6 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate
PubChem CID56635374
Molecular FormulaC23H29NO6
Molecular Weight415.49 g/mol
Exact Mass415.20
IUPAC Namemethyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate
SMILESC=CC[C@@H]1[C@@H](C(C)(C)OC(=O)OCc2ccccc2)C(=O)N1C(C(=O)OC)=C(C)C
InChIInChI=1S/C23H29NO6/c1-7-11-17-18(20(25)24(17)19(15(2)3)21(26)28-6)23(4,5)30-22(27)29-14-16-12-9-8-10-13-16/h7-10,12-13,17-18H,1,11,14H2,2-6H3/t17-,18-/m1/s1
InChIKeyDKABGJYVWHZXDD-QZTJIDSGSA-N
XLogP3.99
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

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
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
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 2-[(4S)-3-bromo-2-hydroxy-4-prop-2-enylazetidin-1-yl]-3-methylbut-2-enoate
CID 70532002
benzyl 2-[(2S)-2-(1-acetamido-2-sulfanylidenebut-3-enyl)-3-(2-hydroxypropan-2-yl)-4-oxoazetidin-1-yl]-2-(triphenyl-λ5-phosphanylidene)acetate
CID 88771169
benzyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;3-methoxyprop-1-ene
CID 153402053
methyl 3-hydroxy-2-methylidene-5-(phenylmethoxycarbonylamino)pentanoate
CID 10968354
benzyl 2-methylprop-2-enoate;tert-butyl 2-methylprop-2-enoate;2-methylprop-2-enoic acid
CID 20574609
(2R,3S)-3-bromo-1-(3-methyl-1-oxo-1-phenylmethoxybut-2-en-2-yl)-4-oxoazetidine-2-sulfonic acid
CID 22847863
benzyl 2-(3-amino-2-oxo-4-prop-2-ynylsulfanylazetidin-1-yl)-3-methylbut-2-enoate
CID 163764358
methyl (2Z)-5,5-dimethyl-2-(phenylmethoxycarbonylamino)hepta-2,6-dienoate
CID 58818860
methyl 2-[phenylmethoxycarbonyl(prop-2-enyl)amino]prop-2-enoate
CID 68854413

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate?
The IUPAC name of methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate (CID 56635374) is methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate?
The canonical SMILES for methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate is C=CC[C@@H]1[C@@H](C(C)(C)OC(=O)OCc2ccccc2)C(=O)N1C(C(=O)OC)=C(C)C.
What is the InChIKey of methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate?
The InChIKey is DKABGJYVWHZXDD-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H29NO6/c1-7-11-17-18(20(25)24(17)19(15(2)3)21(26)28-6)23(4,5)30-22(27)29-14-16-12-9-8-10-13-16/h7-10,12-13,17-18H,1,11,14H2,2-6H3/t17-,18-/m1/s1.
What are the key properties of methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate?
methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate has a molecular weight of 415.49 g/mol, XLogP of 3.99, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[(3S,4R)-2-oxo-3-(2-phenylmethoxycarbonyloxypropan-2-yl)-4-prop-2-enylazetidin-1-yl]but-2-enoate is sourced from PubChem (CID 56635374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).