ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate

C23H31N3O5 — CID 23739541

IUPACethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
SMILESC=CCNC(=O)C1C(C)C(C(=O)OCC)C(c2ccccc2)N1C(=O)N1CCOCC1
InChIInChI=1S/C23H31N3O5/c1-4-11-24-21(27)19-16(3)18(22(28)31-5-2)20(17-9-7-6-8-10-17)26(19)23(29)25-12-14-30-15-13-25/h4,6-10,16,18-20H,1,5,11-15H2,2-3H3,(H,24,27)
InChIKeyHUGRRPNMZWGJDI-UHFFFAOYSA-N
MW429.52 g/mol
LogP1.98
Rot. Bonds6

About ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate

ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate (PubChem CID 23739541) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
PubChem CID23739541
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Nameethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate
SMILESC=CCNC(=O)C1C(C)C(C(=O)OCC)C(c2ccccc2)N1C(=O)N1CCOCC1
InChIInChI=1S/C23H31N3O5/c1-4-11-24-21(27)19-16(3)18(22(28)31-5-2)20(17-9-7-6-8-10-17)26(19)23(29)25-12-14-30-15-13-25/h4,6-10,16,18-20H,1,5,11-15H2,2-3H3,(H,24,27)
InChIKeyHUGRRPNMZWGJDI-UHFFFAOYSA-N
XLogP1.98
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate (CID 23739541) is ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate is C=CCNC(=O)C1C(C)C(C(=O)OCC)C(c2ccccc2)N1C(=O)N1CCOCC1.
What is the InChIKey of ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
The InChIKey is HUGRRPNMZWGJDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-4-11-24-21(27)19-16(3)18(22(28)31-5-2)20(17-9-7-6-8-10-17)26(19)23(29)25-12-14-30-15-13-25/h4,6-10,16,18-20H,1,5,11-15H2,2-3H3,(H,24,27).
What are the key properties of ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate?
ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 1.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-1-(morpholine-4-carbonyl)-2-phenyl-5-(prop-2-enylcarbamoyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 23739541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).