tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate

C27H33FN2O4 — CID 153382022

IUPACtert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)[C@@H]2CCCO2)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C27H33FN2O4/c1-27(2,3)34-26(32)30-13-12-22(29-25(31)24-11-6-14-33-24)23(30)16-18-7-4-8-19(15-18)20-9-5-10-21(28)17-20/h4-5,7-10,15,17,22-24H,6,11-14,16H2,1-3H3,(H,29,31)/t22-,23-,24-/m0/s1
InChIKeyJOLIFNVHTPMVPI-HJOGWXRNSA-N
MW468.57 g/mol
LogP4.71
Rot. Bonds5

About tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate

tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate (PubChem CID 153382022) has the molecular formula C27H33FN2O4 and a molecular weight of 468.57 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
PubChem CID153382022
Molecular FormulaC27H33FN2O4
Molecular Weight468.57 g/mol
Exact Mass468.24
IUPAC Nametert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](NC(=O)[C@@H]2CCCO2)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1
InChIInChI=1S/C27H33FN2O4/c1-27(2,3)34-26(32)30-13-12-22(29-25(31)24-11-6-14-33-24)23(30)16-18-7-4-8-19(15-18)20-9-5-10-21(28)17-20/h4-5,7-10,15,17,22-24H,6,11-14,16H2,1-3H3,(H,29,31)/t22-,23-,24-/m0/s1
InChIKeyJOLIFNVHTPMVPI-HJOGWXRNSA-N
XLogP4.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.57
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,3S)-2-[(3-bromophenyl)methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate
CID 153382023
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]oxolane-2-carboxamide
CID 156533969
tert-butyl 3-(methanesulfonamido)-2-[(3-phenylphenyl)methyl]pyrrolidine-1-carboxylate
CID 137461347
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461267
N-[(2S,3S)-1-(cyclobutanecarbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137462085
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-pent-4-enoylpyrrolidin-3-yl]methanesulfonamide
CID 146297644
N-[(2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-1-(1-methylcyclobutanecarbonyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461662
N-[(2S)-1-(3,3-difluoroazetidine-1-carbonyl)-2-[[3-(3-fluorophenyl)phenyl]methyl]pyrrolidin-3-yl]methanesulfonamide
CID 137469778
N-[(2S,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-4,4-difluoro-1-[(2R)-oxolane-2-carbonyl]pyrrolidin-3-yl]ethanesulfonamide
CID 154617125
tert-butyl 2-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 10544841
tert-butyl 2-[[3-[2-(2-aminoethoxy)phenyl]phenyl]methyl]-3-(ethylsulfonylamino)pyrrolidine-1-carboxylate
CID 169083849
N-[(2R,3R)-2-[[3-(3,5-difluorophenyl)phenyl]methyl]-1-(2-methylpropanoyl)pyrrolidin-3-yl]methanesulfonamide
CID 137461386

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate (CID 153382022) is tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](NC(=O)[C@@H]2CCCO2)[C@@H]1Cc1cccc(-c2cccc(F)c2)c1.
What is the InChIKey of tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is JOLIFNVHTPMVPI-HJOGWXRNSA-N. The full InChI is InChI=1S/C27H33FN2O4/c1-27(2,3)34-26(32)30-13-12-22(29-25(31)24-11-6-14-33-24)23(30)16-18-7-4-8-19(15-18)20-9-5-10-21(28)17-20/h4-5,7-10,15,17,22-24H,6,11-14,16H2,1-3H3,(H,29,31)/t22-,23-,24-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate?
tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 468.57 g/mol, XLogP of 4.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-[[3-(3-fluorophenyl)phenyl]methyl]-3-[[(2S)-oxolane-2-carbonyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 153382022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).