methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate

C27H30N2O5Si — CID 134969894

IUPACmethyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate
SMILESC=CC[C@@H](C(=O)N1[C@H]([Si](C)(C)c2ccccc2)CC[C@H]1C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H30N2O5Si/c1-5-11-21(29-24(30)19-14-9-10-15-20(19)25(29)31)26(32)28-22(27(33)34-2)16-17-23(28)35(3,4)18-12-7-6-8-13-18/h5-10,12-15,21-23H,1,11,16-17H2,2-4H3/t21-,22-,23+/m0/s1
InChIKeyDDMKYLGHEYTDQN-RJGXRXQPSA-N
MW490.63 g/mol
LogP2.91
Rot. Bonds7

About methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate

methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate (PubChem CID 134969894) has the molecular formula C27H30N2O5Si and a molecular weight of 490.63 g/mol. Its IUPAC name is methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate
PubChem CID134969894
Molecular FormulaC27H30N2O5Si
Molecular Weight490.63 g/mol
Exact Mass490.19
IUPAC Namemethyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate
SMILESC=CC[C@@H](C(=O)N1[C@H]([Si](C)(C)c2ccccc2)CC[C@H]1C(=O)OC)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C27H30N2O5Si/c1-5-11-21(29-24(30)19-14-9-10-15-20(19)25(29)31)26(32)28-22(27(33)34-2)16-17-23(28)35(3,4)18-12-7-6-8-13-18/h5-10,12-15,21-23H,1,11,16-17H2,2-4H3/t21-,22-,23+/m0/s1
InChIKeyDDMKYLGHEYTDQN-RJGXRXQPSA-N
XLogP2.91
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-benzyl 2-O-methyl (2S,5R)-5-[dimethyl(phenyl)silyl]pyrrolidine-1,2-dicarboxylate
CID 134969955
methyl 4-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]-2,3-dihydro-1,4-oxazine-3-carboxylate
CID 131717896
methyl (2R)-1-[(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanoyl]pyrrolidine-2-carboxylate
CID 25483428
(4S)-4-(1,3-dioxoisoindol-2-yl)-5-(6-methoxycarbonyldiazinan-1-yl)-5-oxopentanoic acid
CID 11025830
1-O-benzyl 2-O-methyl (2S,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 25192365
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
benzyl (2S)-2-(1,3-dioxoisoindol-2-yl)-6-hydroxynon-8-enoate
CID 11101593
methyl (2S)-1-[6-(1,3-dioxoisoindol-2-yl)hexanoyl]-5-hydroxypyrrolidine-2-carboxylate
CID 146254122
methyl (2R,5S)-5-phenyl-1-prop-2-enoylpyrrolidine-2-carboxylate
CID 166418821
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
methyl N-[1-[2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]piperidin-4-yl]carbamate
CID 108564528
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087

Frequently Asked Questions

What is the IUPAC name of methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate (CID 134969894) is methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate is C=CC[C@@H](C(=O)N1[C@H]([Si](C)(C)c2ccccc2)CC[C@H]1C(=O)OC)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate?
The InChIKey is DDMKYLGHEYTDQN-RJGXRXQPSA-N. The full InChI is InChI=1S/C27H30N2O5Si/c1-5-11-21(29-24(30)19-14-9-10-15-20(19)25(29)31)26(32)28-22(27(33)34-2)16-17-23(28)35(3,4)18-12-7-6-8-13-18/h5-10,12-15,21-23H,1,11,16-17H2,2-4H3/t21-,22-,23+/m0/s1.
What are the key properties of methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate?
methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate has a molecular weight of 490.63 g/mol, XLogP of 2.91, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,5R)-5-[dimethyl(phenyl)silyl]-1-[(2S)-2-(1,3-dioxoisoindol-2-yl)pent-4-enoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 134969894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).