(2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide

C30H32N2O5 — CID 164629153

IUPAC(2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(/C=C/C(=O)N2CCC[C@H]2C(=O)NCCOc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C30H32N2O5/c1-35-28-21-23(14-16-27(28)37-22-24-9-4-2-5-10-24)15-17-29(33)32-19-8-13-26(32)30(34)31-18-20-36-25-11-6-3-7-12-25/h2-7,9-12,14-17,21,26H,8,13,18-20,22H2,1H3,(H,31,34)/b17-15+/t26-/m0/s1
InChIKeyBTKNKNKBXJCIAO-DSDNZOFKSA-N
MW500.60 g/mol
LogP4.47
Rot. Bonds11

About (2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide

(2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 164629153) has the molecular formula C30H32N2O5 and a molecular weight of 500.60 g/mol. Its IUPAC name is (2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
PubChem CID164629153
Molecular FormulaC30H32N2O5
Molecular Weight500.60 g/mol
Exact Mass500.23
IUPAC Name(2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide
SMILESCOc1cc(/C=C/C(=O)N2CCC[C@H]2C(=O)NCCOc2ccccc2)ccc1OCc1ccccc1
InChIInChI=1S/C30H32N2O5/c1-35-28-21-23(14-16-27(28)37-22-24-9-4-2-5-10-24)15-17-29(33)32-19-8-13-26(32)30(34)31-18-20-36-25-11-6-3-7-12-25/h2-7,9-12,14-17,21,26H,8,13,18-20,22H2,1H3,(H,31,34)/b17-15+/t26-/m0/s1
InChIKeyBTKNKNKBXJCIAO-DSDNZOFKSA-N
XLogP4.47
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-methylpiperidin-1-yl)prop-2-en-1-one
CID 1188932
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-pyrrolidin-1-ylpiperidin-1-yl)prop-2-en-1-one
CID 21031155
(E)-N-cyclopentyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 51058234
(E)-N-cyclohexyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188929
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-(4-phenylpiperazin-1-yl)prop-2-en-1-one
CID 164610772
3-(4-ethoxy-3-methoxyphenyl)-N-(2-phenoxyethyl)prop-2-enamide
CID 102603120
(E)-N-benzyl-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1188981
2-[2-methoxy-4-[(E)-3-oxo-3-(2-phenylpyrrolidin-1-yl)prop-1-enyl]phenoxy]acetonitrile
CID 51318894
1-[3-(2-methoxyphenyl)prop-2-enoyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 55670614
(2R)-1-[3-(3-methoxyphenyl)prop-2-enoyl]pyrrolidine-2-carboxylic acid
CID 78922252
3-methoxy-N-(3-phenoxypropyl)-4-phenylmethoxybenzamide
CID 55431173
1-(furan-2-carbonyl)-N-[2-(4-methoxyphenoxy)ethyl]pyrrolidine-2-carboxamide
CID 75195661

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide (CID 164629153) is (2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide is COc1cc(/C=C/C(=O)N2CCC[C@H]2C(=O)NCCOc2ccccc2)ccc1OCc1ccccc1.
What is the InChIKey of (2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is BTKNKNKBXJCIAO-DSDNZOFKSA-N. The full InChI is InChI=1S/C30H32N2O5/c1-35-28-21-23(14-16-27(28)37-22-24-9-4-2-5-10-24)15-17-29(33)32-19-8-13-26(32)30(34)31-18-20-36-25-11-6-3-7-12-25/h2-7,9-12,14-17,21,26H,8,13,18-20,22H2,1H3,(H,31,34)/b17-15+/t26-/m0/s1.
What are the key properties of (2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide?
(2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 500.60 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(E)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enoyl]-N-(2-phenoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 164629153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).