[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

C22H24N2O7 — CID 55944586

IUPAC[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)CN(C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1ccco1)c1ccccc1
InChIInChI=1S/C22H24N2O7/c1-2-29-20(26)14-24(16-8-4-3-5-9-16)19(25)15-31-22(28)17-10-6-12-23(17)21(27)18-11-7-13-30-18/h3-5,7-9,11,13,17H,2,6,10,12,14-15H2,1H3/t17-/m0/s1
InChIKeyMQWDPBCXVTVKPW-KRWDZBQOSA-N
MW428.44 g/mol
LogP2.02
Rot. Bonds8

About [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55944586) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
PubChem CID55944586
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)CN(C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1ccco1)c1ccccc1
InChIInChI=1S/C22H24N2O7/c1-2-29-20(26)14-24(16-8-4-3-5-9-16)19(25)15-31-22(28)17-10-6-12-23(17)21(27)18-11-7-13-30-18/h3-5,7-9,11,13,17H,2,6,10,12,14-15H2,1H3/t17-/m0/s1
InChIKeyMQWDPBCXVTVKPW-KRWDZBQOSA-N
XLogP2.02
TPSA106.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (CID 55944586) is [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is CCOC(=O)CN(C(=O)COC(=O)[C@@H]1CCCN1C(=O)c1ccco1)c1ccccc1.
What is the InChIKey of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is MQWDPBCXVTVKPW-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-2-29-20(26)14-24(16-8-4-3-5-9-16)19(25)15-31-22(28)17-10-6-12-23(17)21(27)18-11-7-13-30-18/h3-5,7-9,11,13,17H,2,6,10,12,14-15H2,1H3/t17-/m0/s1.
What are the key properties of [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?
[2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 428.44 g/mol, XLogP of 2.02, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(N-(2-ethoxy-2-oxoethyl)anilino)-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55944586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).