benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C26H26N2O4 — CID 23582416

IUPACbenzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C26H26N2O4/c1-31-23-13-6-11-21(17-23)20-10-5-12-22(16-20)27-25(29)24-14-7-15-28(24)26(30)32-18-19-8-3-2-4-9-19/h2-6,8-13,16-17,24H,7,14-15,18H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyGQRLFIVAULPAKT-DEOSSOPVSA-N
MW430.50 g/mol
LogP5.10
Rot. Bonds6

About benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 23582416) has the molecular formula C26H26N2O4 and a molecular weight of 430.50 g/mol. Its IUPAC name is benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID23582416
Molecular FormulaC26H26N2O4
Molecular Weight430.50 g/mol
Exact Mass430.19
IUPAC Namebenzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)c2)c1
InChIInChI=1S/C26H26N2O4/c1-31-23-13-6-11-21(17-23)20-10-5-12-22(16-20)27-25(29)24-14-7-15-28(24)26(30)32-18-19-8-3-2-4-9-19/h2-6,8-13,16-17,24H,7,14-15,18H2,1H3,(H,27,29)/t24-/m0/s1
InChIKeyGQRLFIVAULPAKT-DEOSSOPVSA-N
XLogP5.10
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582881
benzyl (2S)-2-[[3-(1,3-benzodioxol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582878
benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582415
benzyl 2-[(3-quinolin-3-ylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 69025072
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
phenyl (2S)-2-[(3-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 774408
phenyl 2-[(3-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127519
benzyl 2-[[3-(3H-benzimidazol-5-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 69025750
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl 2-[[3-(2-oxochromen-3-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 76694205

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 23582416) is benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is COc1cccc(-c2cccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)c2)c1.
What is the InChIKey of benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is GQRLFIVAULPAKT-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H26N2O4/c1-31-23-13-6-11-21(17-23)20-10-5-12-22(16-20)27-25(29)24-14-7-15-28(24)26(30)32-18-19-8-3-2-4-9-19/h2-6,8-13,16-17,24H,7,14-15,18H2,1H3,(H,27,29)/t24-/m0/s1.
What are the key properties of benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 430.50 g/mol, XLogP of 5.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23582416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).