tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate

C27H35N3O6 — CID 154961403

IUPACtert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)NCCc2ccc(O)cc2)[C@@H](C(=O)NCCc2ccc(O)cc2)C1
InChIInChI=1S/C27H35N3O6/c1-27(2,3)36-26(35)30-16-22(24(33)28-14-12-18-4-8-20(31)9-5-18)23(17-30)25(34)29-15-13-19-6-10-21(32)11-7-19/h4-11,22-23,31-32H,12-17H2,1-3H3,(H,28,33)(H,29,34)/t22-,23-/m0/s1
InChIKeyAPPJVIUKCJRLMV-GOTSBHOMSA-N
MW497.59 g/mol
LogP2.60
Rot. Bonds8

About tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 154961403) has the molecular formula C27H35N3O6 and a molecular weight of 497.59 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID154961403
Molecular FormulaC27H35N3O6
Molecular Weight497.59 g/mol
Exact Mass497.25
IUPAC Nametert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C(=O)NCCc2ccc(O)cc2)[C@@H](C(=O)NCCc2ccc(O)cc2)C1
InChIInChI=1S/C27H35N3O6/c1-27(2,3)36-26(35)30-16-22(24(33)28-14-12-18-4-8-20(31)9-5-18)23(17-30)25(34)29-15-13-19-6-10-21(32)11-7-19/h4-11,22-23,31-32H,12-17H2,1-3H3,(H,28,33)(H,29,34)/t22-,23-/m0/s1
InChIKeyAPPJVIUKCJRLMV-GOTSBHOMSA-N
XLogP2.60
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.59
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[2-(4-hydroxyphenyl)ethylamino]azetidine-1-carboxylate
CID 63302690
N-[2-(4-hydroxyphenyl)ethyl]-2-methylcyclopropane-1-carboxamide
CID 47292025
tert-butyl 3-[2-(4-fluorophenyl)ethylcarbamoyl]piperazine-1-carboxylate
CID 167356878
N-[2-(4-hydroxyphenyl)ethyl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112602898
tert-butyl 3-[2-(4-bromophenyl)ethylamino]azetidine-1-carboxylate
CID 57355328
tert-butyl (3R,4R)-3-[2-(4-fluorophenyl)ethylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846366
tert-butyl (3R,4S)-3-(hexylcarbamoyl)-4-hydroxypyrrolidine-1-carboxylate
CID 167357096
3,4-bis[2-(4-chlorophenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961386
tert-butyl 3-(4-hydroxyphenoxy)azetidine-1-carboxylate
CID 162516277
3,4-bis[2-(4-phenylphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylic acid
CID 154961336
tert-butyl 4-[2-[4-(trifluoromethyl)phenyl]ethylcarbamoyl]piperazine-1-carboxylate
CID 30264016
N-[2-(4-hydroxyphenyl)ethyl]cyclooctanecarboxamide
CID 65023099

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 154961403) is tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C(=O)NCCc2ccc(O)cc2)[C@@H](C(=O)NCCc2ccc(O)cc2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is APPJVIUKCJRLMV-GOTSBHOMSA-N. The full InChI is InChI=1S/C27H35N3O6/c1-27(2,3)36-26(35)30-16-22(24(33)28-14-12-18-4-8-20(31)9-5-18)23(17-30)25(34)29-15-13-19-6-10-21(32)11-7-19/h4-11,22-23,31-32H,12-17H2,1-3H3,(H,28,33)(H,29,34)/t22-,23-/m0/s1.
What are the key properties of tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 497.59 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3,4-bis[2-(4-hydroxyphenyl)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 154961403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).