(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide

C23H27FN2O5 — CID 93154103

IUPAC(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(C(=O)c2ccccc2F)C[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C23H27FN2O5/c1-29-11-10-25-22(27)19-14-26(23(28)17-6-4-5-7-20(17)24)13-18(19)16-9-8-15(30-2)12-21(16)31-3/h4-9,12,18-19H,10-11,13-14H2,1-3H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyOJCIINPDAIEWQV-MOPGFXCFSA-N
MW430.48 g/mol
LogP2.46
Rot. Bonds8

About (3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide

(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (PubChem CID 93154103) has the molecular formula C23H27FN2O5 and a molecular weight of 430.48 g/mol. Its IUPAC name is (3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
PubChem CID93154103
Molecular FormulaC23H27FN2O5
Molecular Weight430.48 g/mol
Exact Mass430.19
IUPAC Name(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
SMILESCOCCNC(=O)[C@H]1CN(C(=O)c2ccccc2F)C[C@@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C23H27FN2O5/c1-29-11-10-25-22(27)19-14-26(23(28)17-6-4-5-7-20(17)24)13-18(19)16-9-8-15(30-2)12-21(16)31-3/h4-9,12,18-19H,10-11,13-14H2,1-3H3,(H,25,27)/t18-,19+/m1/s1
InChIKeyOJCIINPDAIEWQV-MOPGFXCFSA-N
XLogP2.46
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154069
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-propylpyrrolidine-3-carboxamide
CID 93150688
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154114
4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42830404
(3S,4R)-4-(2,5-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93150493
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154282
(3S,4S)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150647
(3R,4S)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93153767
(3S,4R)-N-(2-methoxyethyl)-4-(3-methoxyphenyl)-1-(2-methylbenzoyl)pyrrolidine-3-carboxamide
CID 93150856
4-(2,4-dimethoxyphenyl)-1-N-ethyl-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
CID 42681845
(3R,4S)-1-(2,4-dichlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93154757
(3S,4S)-N-(2-methoxyethyl)-1-(2-methylbenzoyl)-4-(2-methylphenyl)pyrrolidine-3-carboxamide
CID 93152688

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide (CID 93154103) is (3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is COCCNC(=O)[C@H]1CN(C(=O)c2ccccc2F)C[C@@H]1c1ccc(OC)cc1OC.
What is the InChIKey of (3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
The InChIKey is OJCIINPDAIEWQV-MOPGFXCFSA-N. The full InChI is InChI=1S/C23H27FN2O5/c1-29-11-10-25-22(27)19-14-26(23(28)17-6-4-5-7-20(17)24)13-18(19)16-9-8-15(30-2)12-21(16)31-3/h4-9,12,18-19H,10-11,13-14H2,1-3H3,(H,25,27)/t18-,19+/m1/s1.
What are the key properties of (3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide?
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide has a molecular weight of 430.48 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93154103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).