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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Related Compounds

methyl (4R,5R,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 16759620
1-Benzyl-3-[2-(1-ethoxycarbonyl-3-phenyl-propylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13456371
1-Benzyl-3-[2-(1-ethoxycarbonyl-nonylamino)-propionyl]-2-oxo-imidazolidine-4-carboxylic acid
CID 13477728
tert-butyl (4S)-4-acetamido-5-[[(1S)-1-[[(1S)-1-[[(1S)-1-[(5R)-5-[1-[2-[(2-allyloxy-2-oxo-ethyl)amino]-2-oxo-acetyl]butylcarbamoyl]-1-benzyl-2-oxo-imidazolidine-4-carbonyl]-2-methyl-propyl]carbamoyl]-2-methyl-propyl]carbamoyl]-4-tert-butoxy-4-oxo-butyl]amino]-5-oxo-pentanoate
CID 3013221
methyl (4R,5R,6R)-1-(2-ethoxy-2-oxoethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 16759661
methyl (4R,5S,6R)-1-(2-methoxyethyl)-6-methyl-2-oxo-4-phenyl-1,3-diazinane-5-carboxylate
CID 16759662
methyl (2S)-2-[(10aS)-3,3-dimethyl-1-oxo-10,10a-dihydro-5H-imidazo[1,5-b]isoquinolin-2-yl]-5-amino-5-oxopentanoate
CID 53317696
(2S,4S,5R)-1,2-dimethyl-4-(oxan-4-ylmethylcarbamoyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 56750702
ethyl (2R,3S,5S)-11-oxo-1-pent-4-enoyl-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 132459127
ethyl (2R,3S,5S)-1-(cyclopropanecarbonyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 132461867
ethyl (2R,3S,5S)-1-(ethylcarbamoyl)-10-(2-methoxyethyl)-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 132463824
ethyl (2R,3S,5S)-1-acetyl-11-oxo-2-phenyl-1,10-diazaspiro[4.6]undecane-3-carboxylate
CID 134786302

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).