ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate

C23H34N2O5 — CID 54121581

IUPACethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C(CCc1ccccc1)CN(CC)C(=O)N1CCC[C@H]1C(=O)OCC
InChIInChI=1S/C23H34N2O5/c1-4-24(23(28)25-16-10-13-20(25)22(27)30-6-3)17-19(21(26)29-5-2)15-14-18-11-8-7-9-12-18/h7-9,11-12,19-20H,4-6,10,13-17H2,1-3H3/t19?,20-/m0/s1
InChIKeyNOBNQNYZDBXCPS-ANYOKISRSA-N
MW418.53 g/mol
LogP3.27
Rot. Bonds10

About ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate

ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate (PubChem CID 54121581) has the molecular formula C23H34N2O5 and a molecular weight of 418.53 g/mol. Its IUPAC name is ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate
PubChem CID54121581
Molecular FormulaC23H34N2O5
Molecular Weight418.53 g/mol
Exact Mass418.25
IUPAC Nameethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C(CCc1ccccc1)CN(CC)C(=O)N1CCC[C@H]1C(=O)OCC
InChIInChI=1S/C23H34N2O5/c1-4-24(23(28)25-16-10-13-20(25)22(27)30-6-3)17-19(21(26)29-5-2)15-14-18-11-8-7-9-12-18/h7-9,11-12,19-20H,4-6,10,13-17H2,1-3H3/t19?,20-/m0/s1
InChIKeyNOBNQNYZDBXCPS-ANYOKISRSA-N
XLogP3.27
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-1-[(2-carboxy-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 54561817
1-[butyl-(2-carboxy-4-phenylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 71322423
2-[methyl(propyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 58948202
2-[methyl(2-nitrooxyethyl)amino]ethyl (2R)-1-[(2S)-2-[[(2R)-2-ethoxycarbonyl-4-phenylbutyl]amino]propanoyl]pyrrolidine-2-carboxylate
CID 58818728
(2S)-1-[[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]-methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 14537401
4-[1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carbonyl]oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 18720456
(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 70090890
1-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 171156710
4-nitrooxybutyl 1-[2-[(1-ethoxy-1-oxo-5-phenylpentan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 142974728
4-(dihydroxyamino)oxybutyl 1-[2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]pyrrolidine-2-carboxylate
CID 70339463
(2S)-1-[2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]acetyl]pyrrolidine-2-carboxylic acid
CID 58153722
ethyl (2S)-1-[(2R)-2-(dibenzylamino)-2-phenylacetyl]pyrrolidine-2-carboxylate
CID 57386993

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate (CID 54121581) is ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate is CCOC(=O)C(CCc1ccccc1)CN(CC)C(=O)N1CCC[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate?
The InChIKey is NOBNQNYZDBXCPS-ANYOKISRSA-N. The full InChI is InChI=1S/C23H34N2O5/c1-4-24(23(28)25-16-10-13-20(25)22(27)30-6-3)17-19(21(26)29-5-2)15-14-18-11-8-7-9-12-18/h7-9,11-12,19-20H,4-6,10,13-17H2,1-3H3/t19?,20-/m0/s1.
What are the key properties of ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate?
ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate has a molecular weight of 418.53 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 54121581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).