ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate

C22H26N2O3 — CID 12046219

IUPACethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C(=O)NCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c1-2-27-22(26)20-14-13-19(24(20)16-18-11-7-4-8-12-18)21(25)23-15-17-9-5-3-6-10-17/h3-12,19-20H,2,13-16H2,1H3,(H,23,25)/t19-,20+/m0/s1
InChIKeyBIPDTJXVNRISAL-VQTJNVASSA-N
MW366.46 g/mol
LogP2.90
Rot. Bonds7

About ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate

ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate (PubChem CID 12046219) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate
PubChem CID12046219
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Nameethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@H]1CC[C@@H](C(=O)NCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C22H26N2O3/c1-2-27-22(26)20-14-13-19(24(20)16-18-11-7-4-8-12-18)21(25)23-15-17-9-5-3-6-10-17/h3-12,19-20H,2,13-16H2,1H3,(H,23,25)/t19-,20+/m0/s1
InChIKeyBIPDTJXVNRISAL-VQTJNVASSA-N
XLogP2.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate (CID 12046219) is ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@H]1CC[C@@H](C(=O)NCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate?
The InChIKey is BIPDTJXVNRISAL-VQTJNVASSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-2-27-22(26)20-14-13-19(24(20)16-18-11-7-4-8-12-18)21(25)23-15-17-9-5-3-6-10-17/h3-12,19-20H,2,13-16H2,1H3,(H,23,25)/t19-,20+/m0/s1.
What are the key properties of ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate?
ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate has a molecular weight of 366.46 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,5S)-1-benzyl-5-(benzylcarbamoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 12046219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).