tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

C31H37N3O4 — CID 58449646

IUPACtert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CC(CC(=O)OCc4ccccc4)C3)cc2)[nH]1
InChIInChI=1S/C31H37N3O4/c1-31(2,3)38-30(36)34-15-7-10-27(34)29-32-19-26(33-29)24-13-11-23(12-14-24)25-16-22(17-25)18-28(35)37-20-21-8-5-4-6-9-21/h4-6,8-9,11-14,19,22,25,27H,7,10,15-18,20H2,1-3H3,(H,32,33)/t22?,25?,27-/m0/s1
InChIKeyYFYCTTHFLMMCQS-BCFFDTETSA-N
MW515.65 g/mol
LogP6.78
Rot. Bonds7

About tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58449646) has the molecular formula C31H37N3O4 and a molecular weight of 515.65 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58449646
Molecular FormulaC31H37N3O4
Molecular Weight515.65 g/mol
Exact Mass515.28
IUPAC Nametert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CC(CC(=O)OCc4ccccc4)C3)cc2)[nH]1
InChIInChI=1S/C31H37N3O4/c1-31(2,3)38-30(36)34-15-7-10-27(34)29-32-19-26(33-29)24-13-11-23(12-14-24)25-16-22(17-25)18-28(35)37-20-21-8-5-4-6-9-21/h4-6,8-9,11-14,19,22,25,27H,7,10,15-18,20H2,1-3H3,(H,32,33)/t22?,25?,27-/m0/s1
InChIKeyYFYCTTHFLMMCQS-BCFFDTETSA-N
XLogP6.78
TPSA84.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.65
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 2-[5-[4-[2-[4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-(4-phenylmethoxyphenyl)cyclopropyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 77407085
tert-butyl 2-[5-(4-phenylphenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66780708
benzyl 4-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]piperidine-1-carboxylate
CID 66620708
benzyl (2S)-2-[2-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]-3-oxopiperazin-1-yl]-1H-imidazol-5-yl]pyrrolidine-1-carboxylate
CID 58315840
tert-butyl 2-[5-(4-bromophenyl)-1H-imidazol-2-yl]pyrrolidine-1-carboxylate;hydrobromide
CID 66720422
(2S)-2-[5-[4-[2-tert-butyl-4-[2-[(2S)-1-phenylmethoxycarbonylpyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 90893083
benzyl (2R)-2-[2-[4-[4-[2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]cyclohexyl]phenyl]-3H-pyrrol-5-yl]pyrrolidine-1-carboxylate
CID 58449799
tert-butyl (2S)-2-[5-[4-(4-ethoxycarbonylphenyl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 59450064
benzyl (2S)-2-[5-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 67681665
tert-butyl (2S)-2-[5-[4-[4-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 66749014
tert-butyl 2-[5-[4-(5-bromopyrimidin-2-yl)phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate
CID 123276464
(2S)-2-[5-[3-[3-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylic acid
CID 68608639

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58449646) is tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(-c2ccc(C3CC(CC(=O)OCc4ccccc4)C3)cc2)[nH]1.
What is the InChIKey of tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is YFYCTTHFLMMCQS-BCFFDTETSA-N. The full InChI is InChI=1S/C31H37N3O4/c1-31(2,3)38-30(36)34-15-7-10-27(34)29-32-19-26(33-29)24-13-11-23(12-14-24)25-16-22(17-25)18-28(35)37-20-21-8-5-4-6-9-21/h4-6,8-9,11-14,19,22,25,27H,7,10,15-18,20H2,1-3H3,(H,32,33)/t22?,25?,27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 515.65 g/mol, XLogP of 6.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-[4-[3-(2-oxo-2-phenylmethoxyethyl)cyclobutyl]phenyl]-1H-imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58449646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).