methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate

C27H35NO6S — CID 102022282

IUPACmethyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C27H35NO6S/c1-19(20-12-8-6-9-13-20)28-17-16-22(25(28)26(30)33-5)23(18-24(29)34-27(2,3)4)35(31,32)21-14-10-7-11-15-21/h6-15,19,22-23,25H,16-18H2,1-5H3/t19-,22-,23?,25-/m0/s1
InChIKeyRJZCGODCNNQAJZ-NEKLXKJXSA-N
MW501.65 g/mol
LogP4.19
Rot. Bonds8

About methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate

methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate (PubChem CID 102022282) has the molecular formula C27H35NO6S and a molecular weight of 501.65 g/mol. Its IUPAC name is methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
PubChem CID102022282
Molecular FormulaC27H35NO6S
Molecular Weight501.65 g/mol
Exact Mass501.22
IUPAC Namemethyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1[C@H](C(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C27H35NO6S/c1-19(20-12-8-6-9-13-20)28-17-16-22(25(28)26(30)33-5)23(18-24(29)34-27(2,3)4)35(31,32)21-14-10-7-11-15-21/h6-15,19,22-23,25H,16-18H2,1-5H3/t19-,22-,23?,25-/m0/s1
InChIKeyRJZCGODCNNQAJZ-NEKLXKJXSA-N
XLogP4.19
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.65
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate with MolForge

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Related Compounds

methyl 3-ethyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 123702124
methyl 3-(methoxymethyl)-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 76664588
methyl 1-[(1R)-1-phenylethyl]azetidine-2-carboxylate
CID 21308203
tert-butyl (2S,4R)-4-(2-methoxy-2-oxoethyl)-1-[(1S)-1-phenylethyl]piperidine-2-carboxylate
CID 135010289
methyl (2S)-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 11234448
benzyl 3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 77462570
methyl (2R,3S)-2-methyl-1-[(1R)-1-phenylethyl]pyrrolidine-3-carboxylate
CID 142502174
ethyl (2S,3R)-3-methyl-1-(1-phenylethyl)pyrrolidine-2-carboxylate
CID 175772723
tert-butyl 1-[(1S)-1-phenylethyl]aziridine-2-carboxylate
CID 101000098
tert-butyl N-[[1-(1-phenylethyl)piperidin-2-yl]methyl]carbamate
CID 123993971
methyl (2S)-1-[4-[[3-[(1S)-3-[(2-methylpropan-2-yl)oxy]-3-oxo-1-phenylpropyl]benzoyl]amino]phenyl]sulfonylpyrrolidine-2-carboxylate
CID 161298075
tert-butyl N-[(6S,7R)-6-methoxy-2-[(1S)-1-phenylethyl]-2-azabicyclo[2.2.1]heptan-7-yl]carbamate
CID 134481878

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate (CID 102022282) is methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1[C@H](C(CC(=O)OC(C)(C)C)S(=O)(=O)c2ccccc2)CCN1[C@@H](C)c1ccccc1.
What is the InChIKey of methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
The InChIKey is RJZCGODCNNQAJZ-NEKLXKJXSA-N. The full InChI is InChI=1S/C27H35NO6S/c1-19(20-12-8-6-9-13-20)28-17-16-22(25(28)26(30)33-5)23(18-24(29)34-27(2,3)4)35(31,32)21-14-10-7-11-15-21/h6-15,19,22-23,25H,16-18H2,1-5H3/t19-,22-,23?,25-/m0/s1.
What are the key properties of methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 4.19, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-3-[1-(benzenesulfonyl)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 102022282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).