(3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide

C21H33N3O5 — CID 93150349

IUPAC(3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=O)NCC)C[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H33N3O5/c1-6-8-9-23-20(25)16-13-24(21(26)22-7-2)12-15(16)14-10-17(27-3)19(29-5)18(11-14)28-4/h10-11,15-16H,6-9,12-13H2,1-5H3,(H,22,26)(H,23,25)/t15-,16-/m1/s1
InChIKeyRPXDANPZCAEJDC-HZPDHXFCSA-N
MW407.51 g/mol
LogP2.37
Rot. Bonds9

About (3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide

(3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide (PubChem CID 93150349) has the molecular formula C21H33N3O5 and a molecular weight of 407.51 g/mol. Its IUPAC name is (3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
PubChem CID93150349
Molecular FormulaC21H33N3O5
Molecular Weight407.51 g/mol
Exact Mass407.24
IUPAC Name(3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
SMILESCCCCNC(=O)[C@@H]1CN(C(=O)NCC)C[C@@H]1c1cc(OC)c(OC)c(OC)c1
InChIInChI=1S/C21H33N3O5/c1-6-8-9-23-20(25)16-13-24(21(26)22-7-2)12-15(16)14-10-17(27-3)19(29-5)18(11-14)28-4/h10-11,15-16H,6-9,12-13H2,1-5H3,(H,22,26)(H,23,25)/t15-,16-/m1/s1
InChIKeyRPXDANPZCAEJDC-HZPDHXFCSA-N
XLogP2.37
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.37
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

(3S,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150355
(3R,4R)-3-N-butyl-1-N-propan-2-yl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150356
N-butyl-1-(3-methylbutanoyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42826329
(3R,4R)-N-butyl-1-(propan-2-ylcarbamothioyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93150396
1-N-ethyl-3-N-[(4-fluorophenyl)methyl]-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 71956441
1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 42680578
(3R,4S)-1-(3-methylbutanoyl)-N-propyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149957
3-N-butyl-1-N-ethyl-4-(3-fluorophenyl)pyrrolidine-1,3-dicarboxamide
CID 71956269
(3S,4R)-1-(cyclopentanecarbonyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 97479051
(3S,4S)-1-(4-fluorobenzoyl)-N-(3-methoxypropyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-3-carboxamide
CID 93149892
(3S,4R)-1-N-tert-butyl-3-N-(cyclopropylmethyl)-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide
CID 93150334
4-(2,5-dimethoxyphenyl)-1-N-ethyl-3-N-propylpyrrolidine-1,3-dicarboxamide
CID 42680911

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide (CID 93150349) is (3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide is CCCCNC(=O)[C@@H]1CN(C(=O)NCC)C[C@@H]1c1cc(OC)c(OC)c(OC)c1.
What is the InChIKey of (3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is RPXDANPZCAEJDC-HZPDHXFCSA-N. The full InChI is InChI=1S/C21H33N3O5/c1-6-8-9-23-20(25)16-13-24(21(26)22-7-2)12-15(16)14-10-17(27-3)19(29-5)18(11-14)28-4/h10-11,15-16H,6-9,12-13H2,1-5H3,(H,22,26)(H,23,25)/t15-,16-/m1/s1.
What are the key properties of (3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide?
(3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 407.51 g/mol, XLogP of 2.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-N-butyl-1-N-ethyl-4-(3,4,5-trimethoxyphenyl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 93150349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).