(3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide

C22H35N3O5 — CID 93154507

IUPAC(3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
SMILESCOCCCNC(=O)[C@H]1CN(C(=O)NC(C)(C)C)C[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C22H35N3O5/c1-22(2,3)24-21(27)25-13-17(16-9-8-15(29-5)12-19(16)30-6)18(14-25)20(26)23-10-7-11-28-4/h8-9,12,17-18H,7,10-11,13-14H2,1-6H3,(H,23,26)(H,24,27)/t17-,18-/m0/s1
InChIKeyQVLRXWZVXYSIMT-ROUUACIJSA-N
MW421.54 g/mol
LogP2.38
Rot. Bonds8

About (3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide

(3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide (PubChem CID 93154507) has the molecular formula C22H35N3O5 and a molecular weight of 421.54 g/mol. Its IUPAC name is (3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
PubChem CID93154507
Molecular FormulaC22H35N3O5
Molecular Weight421.54 g/mol
Exact Mass421.26
IUPAC Name(3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
SMILESCOCCCNC(=O)[C@H]1CN(C(=O)NC(C)(C)C)C[C@H]1c1ccc(OC)cc1OC
InChIInChI=1S/C22H35N3O5/c1-22(2,3)24-21(27)25-13-17(16-9-8-15(29-5)12-19(16)30-6)18(14-25)20(26)23-10-7-11-28-4/h8-9,12,17-18H,7,10-11,13-14H2,1-6H3,(H,23,26)(H,24,27)/t17-,18-/m0/s1
InChIKeyQVLRXWZVXYSIMT-ROUUACIJSA-N
XLogP2.38
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dimethoxyphenyl)-1-N-ethyl-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
CID 42681845
(3S,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154282
4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42830404
(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93150633
(3R,4R)-4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93150626
4-(2,5-dimethoxyphenyl)-1-(4-methoxybenzoyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42680777
(3S,4S)-3-N-butyl-1-N-tert-butyl-4-(2,3-dimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93152869
N-butyl-1-(cyclopentanecarbonyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681986
(3R,4S)-1-(benzenesulfonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 93154574
(3R,4R)-4-(2,4-dimethoxyphenyl)-1-(4-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154069
(3S,4S)-1-(3-chlorobenzoyl)-4-(2,4-dimethoxyphenyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154114
(3R,4S)-4-(2,4-dimethoxyphenyl)-1-(2-fluorobenzoyl)-N-(2-methoxyethyl)pyrrolidine-3-carboxamide
CID 93154103

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide (CID 93154507) is (3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide is COCCCNC(=O)[C@H]1CN(C(=O)NC(C)(C)C)C[C@H]1c1ccc(OC)cc1OC.
What is the InChIKey of (3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is QVLRXWZVXYSIMT-ROUUACIJSA-N. The full InChI is InChI=1S/C22H35N3O5/c1-22(2,3)24-21(27)25-13-17(16-9-8-15(29-5)12-19(16)30-6)18(14-25)20(26)23-10-7-11-28-4/h8-9,12,17-18H,7,10-11,13-14H2,1-6H3,(H,23,26)(H,24,27)/t17-,18-/m0/s1.
What are the key properties of (3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide?
(3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 421.54 g/mol, XLogP of 2.38, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 93154507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).