benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C27H28N2O5 — CID 23582415

IUPACbenzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(OC)c(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)c1
InChIInChI=1S/C27H28N2O5/c1-32-22-14-15-25(33-2)23(17-22)20-10-12-21(13-11-20)28-26(30)24-9-6-16-29(24)27(31)34-18-19-7-4-3-5-8-19/h3-5,7-8,10-15,17,24H,6,9,16,18H2,1-2H3,(H,28,30)/t24-/m0/s1
InChIKeyZUYNLMYBKVYTLL-DEOSSOPVSA-N
MW460.53 g/mol
LogP5.11
Rot. Bonds7

About benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 23582415) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID23582415
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Namebenzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCOc1ccc(OC)c(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)c1
InChIInChI=1S/C27H28N2O5/c1-32-22-14-15-25(33-2)23(17-22)20-10-12-21(13-11-20)28-26(30)24-9-6-16-29(24)27(31)34-18-19-7-4-3-5-8-19/h3-5,7-8,10-15,17,24H,6,9,16,18H2,1-2H3,(H,28,30)/t24-/m0/s1
InChIKeyZUYNLMYBKVYTLL-DEOSSOPVSA-N
XLogP5.11
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S)-2-[[3-(3-methoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582416
benzyl 2-[(4-ethoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 3127517
benzyl 2-[(4-hydroxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 84577175
benzyl 2-[(4-tert-butylphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 91182280
benzyl (2R)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 6958654
benzyl (2S)-2-(naphthalen-2-ylcarbamoyl)pyrrolidine-1-carboxylate
CID 10109941
benzyl 2-[(4-iodophenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 46502069
benzyl 2-[[5-(4-methoxyphenyl)-1H-pyrazol-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 68524620
benzyl (2S)-2-[[4-[3-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]-1H-pyrazol-5-yl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 58533215
benzyl (2S)-2-[[3-(4-acetylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23581909
benzyl (2S,4S)-4-hydroxy-2-[(4-methoxyphenyl)carbamoyl]pyrrolidine-1-carboxylate
CID 1279403
benzyl (2S)-2-[[3-(4-methylsulfonylphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 23582881

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 23582415) is benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is COc1ccc(OC)c(-c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)c1.
What is the InChIKey of benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is ZUYNLMYBKVYTLL-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H28N2O5/c1-32-22-14-15-25(33-2)23(17-22)20-10-12-21(13-11-20)28-26(30)24-9-6-16-29(24)27(31)34-18-19-7-4-3-5-8-19/h3-5,7-8,10-15,17,24H,6,9,16,18H2,1-2H3,(H,28,30)/t24-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 460.53 g/mol, XLogP of 5.11, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-(2,5-dimethoxyphenyl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 23582415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).