benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C26H24N2O5 — CID 23582878

IUPACbenzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cccc(-c2ccc3c(c2)OCO3)c1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H24N2O5/c29-25(22-10-5-13-28(22)26(30)31-16-18-6-2-1-3-7-18)27-21-9-4-8-19(14-21)20-11-12-23-24(15-20)33-17-32-23/h1-4,6-9,11-12,14-15,22H,5,10,13,16-17H2,(H,27,29)/t22-/m0/s1
InChIKeyJAPKOQJNVIXTOI-QFIPXVFZSA-N
MW444.49 g/mol
LogP4.82
Rot. Bonds5

About benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 23582878) has the molecular formula C26H24N2O5 and a molecular weight of 444.49 g/mol. Its IUPAC name is benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID23582878
Molecular FormulaC26H24N2O5
Molecular Weight444.49 g/mol
Exact Mass444.17
IUPAC Namebenzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1cccc(-c2ccc3c(c2)OCO3)c1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C26H24N2O5/c29-25(22-10-5-13-28(22)26(30)31-16-18-6-2-1-3-7-18)27-21-9-4-8-19(14-21)20-11-12-23-24(15-20)33-17-32-23/h1-4,6-9,11-12,14-15,22H,5,10,13,16-17H2,(H,27,29)/t22-/m0/s1
InChIKeyJAPKOQJNVIXTOI-QFIPXVFZSA-N
XLogP4.82
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.49
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582416
benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582881
benzyl 2-[[3-(3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69025750
benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025072
benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 76694205
benzyl (2S)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 58763318
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
(2R)-2-N-(1,3-benzodioxol-5-yl)-1-N-benzylpyrrolidine-1,2-dicarboxamide
CID 1468785
2-N-(1,3-benzodioxol-5-yl)-1-N-benzylpyrrolidine-1,2-dicarboxamide
CID 649014
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 23582878) is benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1cccc(-c2ccc3c(c2)OCO3)c1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is JAPKOQJNVIXTOI-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H24N2O5/c29-25(22-10-5-13-28(22)26(30)31-16-18-6-2-1-3-7-18)27-21-9-4-8-19(14-21)20-11-12-23-24(15-20)33-17-32-23/h1-4,6-9,11-12,14-15,22H,5,10,13,16-17H2,(H,27,29)/t22-/m0/s1.
What are the key properties of benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 444.49 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23582878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).