tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate

C26H29BrN2O4 — CID 164950157

IUPACtert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate
SMILESCc1c(Br)cccc1C(=O)Cc1cc(CN2CC[C@@H](C(=O)OC(C)(C)C)C2)cc(C#N)c1O
InChIInChI=1S/C26H29BrN2O4/c1-16-21(6-5-7-22(16)27)23(30)12-19-10-17(11-20(13-28)24(19)31)14-29-9-8-18(15-29)25(32)33-26(2,3)4/h5-7,10-11,18,31H,8-9,12,14-15H2,1-4H3/t18-/m1/s1
InChIKeyZIIHALFDGJMFQM-GOSISDBHSA-N
MW513.43 g/mol
LogP4.92
Rot. Bonds6

About tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate

tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate (PubChem CID 164950157) has the molecular formula C26H29BrN2O4 and a molecular weight of 513.43 g/mol. Its IUPAC name is tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate
PubChem CID164950157
Molecular FormulaC26H29BrN2O4
Molecular Weight513.43 g/mol
Exact Mass512.13
IUPAC Nametert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate
SMILESCc1c(Br)cccc1C(=O)Cc1cc(CN2CC[C@@H](C(=O)OC(C)(C)C)C2)cc(C#N)c1O
InChIInChI=1S/C26H29BrN2O4/c1-16-21(6-5-7-22(16)27)23(30)12-19-10-17(11-20(13-28)24(19)31)14-29-9-8-18(15-29)25(32)33-26(2,3)4/h5-7,10-11,18,31H,8-9,12,14-15H2,1-4H3/t18-/m1/s1
InChIKeyZIIHALFDGJMFQM-GOSISDBHSA-N
XLogP4.92
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.43
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
CID 163293886
tert-butyl (3R)-1-benzylpyrrolidine-3-carboxylate
CID 53487886
tert-butyl (3R)-1-(1-benzylpiperidin-4-yl)pyrrolidine-3-carboxylate
CID 97136656
methyl 1-[(3,5-dimethylphenyl)methyl]pyrrolidine-3-carboxylate
CID 113224754
tert-butyl 1-[(4-nitrophenyl)methyl]piperidine-4-carboxylate
CID 169448957
2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 163293899
ethyl (3R)-1-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]piperidine-3-carboxylate
CID 1376817
3-[[(3S)-3-ethoxycarbonylpiperidin-1-yl]methyl]benzoic acid
CID 122028809
methyl 1-[(3-cyano-2-fluorophenyl)methyl]piperidine-3-carboxylate
CID 103912126
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-3-carboxylate
CID 112730681
(3R)-1-[[2-[3-[2-chloro-3-[6-[(2-methylpropan-2-yl)oxycarbonyl]-5,7-dihydro-4H-pyrazolo[3,4-c]pyridin-2-yl]phenyl]-2-methylphenyl]-7-cyano-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135146799
1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135148471

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate?
The IUPAC name of tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate (CID 164950157) is tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate?
The canonical SMILES for tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate is Cc1c(Br)cccc1C(=O)Cc1cc(CN2CC[C@@H](C(=O)OC(C)(C)C)C2)cc(C#N)c1O.
What is the InChIKey of tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate?
The InChIKey is ZIIHALFDGJMFQM-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29BrN2O4/c1-16-21(6-5-7-22(16)27)23(30)12-19-10-17(11-20(13-28)24(19)31)14-29-9-8-18(15-29)25(32)33-26(2,3)4/h5-7,10-11,18,31H,8-9,12,14-15H2,1-4H3/t18-/m1/s1.
What are the key properties of tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate?
tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate has a molecular weight of 513.43 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-1-[[3-[2-(3-bromo-2-methylphenyl)-2-oxoethyl]-5-cyano-4-hydroxyphenyl]methyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 164950157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).