methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate

C33H27NO6 — CID 10530327

IUPACmethyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@H](O)c2ccc3c(c2)OCO3)C(=O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H27NO6/c1-38-32(37)30-29(31(36)20-15-16-27-28(17-20)40-19-39-27)26(35)18-34(30)33(21-9-3-2-4-10-21)24-13-7-5-11-22(24)23-12-6-8-14-25(23)33/h2-17,29-31,36H,18-19H2,1H3/t29-,30-,31+/m0/s1
InChIKeyJTMAGCNARMZJBC-RWSKJCERSA-N
MW533.58 g/mol
LogP4.46
Rot. Bonds5

About methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate

methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate (PubChem CID 10530327) has the molecular formula C33H27NO6 and a molecular weight of 533.58 g/mol. Its IUPAC name is methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
PubChem CID10530327
Molecular FormulaC33H27NO6
Molecular Weight533.58 g/mol
Exact Mass533.18
IUPAC Namemethyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]([C@H](O)c2ccc3c(c2)OCO3)C(=O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21
InChIInChI=1S/C33H27NO6/c1-38-32(37)30-29(31(36)20-15-16-27-28(17-20)40-19-39-27)26(35)18-34(30)33(21-9-3-2-4-10-21)24-13-7-5-11-22(24)23-12-6-8-14-25(23)33/h2-17,29-31,36H,18-19H2,1H3/t29-,30-,31+/m0/s1
InChIKeyJTMAGCNARMZJBC-RWSKJCERSA-N
XLogP4.46
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl (4S)-5-(9-phenylfluoren-9-yl)-4,6-dihydro-1H-pyrrolo[2,3-c]pyrrole-4-carboxylate
CID 11407105
methyl (4S)-1-benzyl-5-[(1S)-2-chloro-1-hydroxyethyl]-2-oxo-3-(9-phenylfluoren-9-yl)imidazolidine-4-carboxylate
CID 10626552
[1,3-benzodioxol-5-yl-[4-[1,3-benzodioxol-5-yl(hydroxy)methyl]-5-oxooxolan-3-yl]methyl] acetate
CID 101272124
methyl 2-(1,3-benzodioxol-5-yl)-2-pyrrolidin-1-ylacetate
CID 116860526
methyl (2S,3S)-2-benzamido-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 102399191
methyl (2S)-2-amino-3-(1,3-benzodioxol-5-yl)-3-hydroxypropanoate
CID 70462401
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
(3R,4S)-2-(1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)-1-oxo-3,4-dihydroisoquinoline-4-carboxylic acid
CID 51387064
2-acetyloxy-2-(1,3-benzodioxol-5-yl)acetic acid
CID 83647814
benzyl (2S,3S,4S)-3-(2-ethoxy-2-oxoethyl)-4-hydroxy-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate
CID 71479639

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate (CID 10530327) is methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@@H]([C@H](O)c2ccc3c(c2)OCO3)C(=O)CN1C1(c2ccccc2)c2ccccc2-c2ccccc21.
What is the InChIKey of methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
The InChIKey is JTMAGCNARMZJBC-RWSKJCERSA-N. The full InChI is InChI=1S/C33H27NO6/c1-38-32(37)30-29(31(36)20-15-16-27-28(17-20)40-19-39-27)26(35)18-34(30)33(21-9-3-2-4-10-21)24-13-7-5-11-22(24)23-12-6-8-14-25(23)33/h2-17,29-31,36H,18-19H2,1H3/t29-,30-,31+/m0/s1.
What are the key properties of methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate?
methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate has a molecular weight of 533.58 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-3-[(S)-1,3-benzodioxol-5-yl(hydroxy)methyl]-4-oxo-1-(9-phenylfluoren-9-yl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 10530327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).