(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide

C21H30N2O5 — CID 93150633

IUPAC(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CN(C(=O)C2CC2)C[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C21H30N2O5/c1-26-10-4-9-22-20(24)18-13-23(21(25)14-5-6-14)12-17(18)16-11-15(27-2)7-8-19(16)28-3/h7-8,11,14,17-18H,4-6,9-10,12-13H2,1-3H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyLEPGKXNCBOWYHR-ZWKOTPCHSA-N
MW390.48 g/mol
LogP1.81
Rot. Bonds9

About (3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide

(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide (PubChem CID 93150633) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is (3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
PubChem CID93150633
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
SMILESCOCCCNC(=O)[C@@H]1CN(C(=O)C2CC2)C[C@H]1c1cc(OC)ccc1OC
InChIInChI=1S/C21H30N2O5/c1-26-10-4-9-22-20(24)18-13-23(21(25)14-5-6-14)12-17(18)16-11-15(27-2)7-8-19(16)28-3/h7-8,11,14,17-18H,4-6,9-10,12-13H2,1-3H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyLEPGKXNCBOWYHR-ZWKOTPCHSA-N
XLogP1.81
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 51.81
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,4S)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93150748
(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)-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
N-butyl-1-(cyclopentanecarbonyl)-4-(2,4-dimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42681986
1-(cyclopentanecarbonyl)-4-(3-methoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 42826744
1-(1,3-benzodioxole-5-carbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide
CID 46144728
(3S,4S)-1-(cyclopropanecarbonyl)-4-(2,4-dimethoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93154740
(3R,4R)-1-N-tert-butyl-4-(2,4-dimethoxyphenyl)-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
CID 93154507
4-(2,4-dimethoxyphenyl)-1-N-ethyl-3-N-(3-methoxypropyl)pyrrolidine-1,3-dicarboxamide
CID 42681845
4-(2,5-dimethoxyphenyl)-N-(2-methoxyethyl)-1-(3-methylbutanoyl)pyrrolidine-3-carboxamide
CID 42830384

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide (CID 93150633) is (3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide is COCCCNC(=O)[C@@H]1CN(C(=O)C2CC2)C[C@H]1c1cc(OC)ccc1OC.
What is the InChIKey of (3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide?
The InChIKey is LEPGKXNCBOWYHR-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-26-10-4-9-22-20(24)18-13-23(21(25)14-5-6-14)12-17(18)16-11-15(27-2)7-8-19(16)28-3/h7-8,11,14,17-18H,4-6,9-10,12-13H2,1-3H3,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of (3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide?
(3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide has a molecular weight of 390.48 g/mol, XLogP of 1.81, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-(cyclopropanecarbonyl)-4-(2,5-dimethoxyphenyl)-N-(3-methoxypropyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 93150633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).