tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate

C24H31NO3 — CID 101333766

IUPACtert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C(O)(c2ccc(C)cc2)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31NO3/c1-17-8-12-19(13-9-17)24(27,20-14-10-18(2)11-15-20)21-7-6-16-25(21)22(26)28-23(3,4)5/h8-15,21,27H,6-7,16H2,1-5H3/t21-/m0/s1
InChIKeyHBSHZXZDFGJGIS-NRFANRHFSA-N
MW381.52 g/mol
LogP4.94
Rot. Bonds3

About tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 101333766) has the molecular formula C24H31NO3 and a molecular weight of 381.52 g/mol. Its IUPAC name is tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID101333766
Molecular FormulaC24H31NO3
Molecular Weight381.52 g/mol
Exact Mass381.23
IUPAC Nametert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C(O)(c2ccc(C)cc2)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H31NO3/c1-17-8-12-19(13-9-17)24(27,20-14-10-18(2)11-15-20)21-7-6-16-25(21)22(26)28-23(3,4)5/h8-15,21,27H,6-7,16H2,1-5H3/t21-/m0/s1
InChIKeyHBSHZXZDFGJGIS-NRFANRHFSA-N
XLogP4.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-[(1R)-1-cyclopentyl-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 147955104
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 102537931
tert-butyl 2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 175441419
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2R)-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylate
CID 11760051
(2R)-3-(4-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-sulfonic acid
CID 141429069
tert-butyl 2-[[4-(4-methylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 68999157
1-[2-[hydroxy(diphenyl)methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 3615185
4-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]benzoic acid
CID 86309421
4-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124941221
tert-butyl 2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 102537943
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate (CID 101333766) is tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate is Cc1ccc(C(O)(c2ccc(C)cc2)[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is HBSHZXZDFGJGIS-NRFANRHFSA-N. The full InChI is InChI=1S/C24H31NO3/c1-17-8-12-19(13-9-17)24(27,20-14-10-18(2)11-15-20)21-7-6-16-25(21)22(26)28-23(3,4)5/h8-15,21,27H,6-7,16H2,1-5H3/t21-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 381.52 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[hydroxy-bis(4-methylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 101333766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).