tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate

C23H34N2O4 — CID 52511461

IUPACtert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C)c(OCC(=O)N2CCC[C@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H34N2O4/c1-16-10-11-17(2)20(14-16)28-15-21(26)24-12-6-8-18(24)19-9-7-13-25(19)22(27)29-23(3,4)5/h10-11,14,18-19H,6-9,12-13,15H2,1-5H3/t18-,19-/m0/s1
InChIKeyTXMHMZAOHXVGSX-OALUTQOASA-N
MW402.54 g/mol
LogP4.07
Rot. Bonds4

About tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate (PubChem CID 52511461) has the molecular formula C23H34N2O4 and a molecular weight of 402.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
PubChem CID52511461
Molecular FormulaC23H34N2O4
Molecular Weight402.54 g/mol
Exact Mass402.25
IUPAC Nametert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C)c(OCC(=O)N2CCC[C@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)c1
InChIInChI=1S/C23H34N2O4/c1-16-10-11-17(2)20(14-16)28-15-21(26)24-12-6-8-18(24)19-9-7-13-25(19)22(27)29-23(3,4)5/h10-11,14,18-19H,6-9,12-13,15H2,1-5H3/t18-,19-/m0/s1
InChIKeyTXMHMZAOHXVGSX-OALUTQOASA-N
XLogP4.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[1-[2-(2-methoxyphenoxy)acetyl]piperidin-2-yl]pyrrolidine-1-carboxylate
CID 47088995
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 119633335
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119633334
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
2-(2,4-dimethylphenoxy)-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 79030302
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2,5-dimethylphenoxy)ethanone
CID 79410255
2-(2,5-dimethylphenoxy)-1-(2-methylpiperazin-1-yl)ethanone
CID 119472337
tert-butyl 4-[[4-methyl-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]methyl]piperazine-1-carboxylate
CID 158060277
(2R)-1-[2-(2-chloro-5-methylphenoxy)acetyl]pyrrolidine-2-carboxylic acid
CID 78922094
tert-butyl 2-[2-(2,4-dimethylphenyl)-2-oxoethyl]pyrrolidine-1-carboxylate
CID 103724047
2-(2,4-dimethylphenoxy)-1-(2-pyridin-4-ylpyrrolidin-1-yl)ethanone
CID 86920438
N-cyclopropyl-2-(2,5-dimethylphenoxy)acetamide
CID 4113350

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate (CID 52511461) is tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate is Cc1ccc(C)c(OCC(=O)N2CCC[C@H]2[C@@H]2CCCN2C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is TXMHMZAOHXVGSX-OALUTQOASA-N. The full InChI is InChI=1S/C23H34N2O4/c1-16-10-11-17(2)20(14-16)28-15-21(26)24-12-6-8-18(24)19-9-7-13-25(19)22(27)29-23(3,4)5/h10-11,14,18-19H,6-9,12-13,15H2,1-5H3/t18-,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 402.54 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2S)-1-[2-(2,5-dimethylphenoxy)acetyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 52511461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).