(3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide

C21H32FN3O2 — CID 97479156

IUPAC(3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide
SMILESCC(C)CCNC(=O)[C@H]1CN(C(=O)NC(C)(C)C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H32FN3O2/c1-14(2)10-11-23-19(26)18-13-25(20(27)24-21(3,4)5)12-17(18)15-6-8-16(22)9-7-15/h6-9,14,17-18H,10-13H2,1-5H3,(H,23,26)(H,24,27)/t17-,18+/m1/s1
InChIKeySNFVKFLRJATIQZ-MSOLQXFVSA-N
MW377.50 g/mol
LogP3.51
Rot. Bonds5

About (3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide

(3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide (PubChem CID 97479156) has the molecular formula C21H32FN3O2 and a molecular weight of 377.50 g/mol. Its IUPAC name is (3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide.

Molecular Properties

Compound Name(3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide
PubChem CID97479156
Molecular FormulaC21H32FN3O2
Molecular Weight377.50 g/mol
Exact Mass377.25
IUPAC Name(3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide
SMILESCC(C)CCNC(=O)[C@H]1CN(C(=O)NC(C)(C)C)C[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C21H32FN3O2/c1-14(2)10-11-23-19(26)18-13-25(20(27)24-21(3,4)5)12-17(18)15-6-8-16(22)9-7-15/h6-9,14,17-18H,10-13H2,1-5H3,(H,23,26)(H,24,27)/t17-,18+/m1/s1
InChIKeySNFVKFLRJATIQZ-MSOLQXFVSA-N
XLogP3.51
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-(3,3-dimethylbutanoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 97479139
1-N-ethyl-3-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-1,3-dicarboxamide
CID 42826351
(3S,4R)-1-(2-chlorobenzoyl)-4-(4-fluorophenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93151535
(3S,4R)-1-acetyl-4-(4-fluorophenyl)-N-(2-methylpropyl)pyrrolidine-3-carboxamide
CID 93151511
1-(4-methylbenzoyl)-N-(3-methylbutyl)-4-(4-methylphenyl)pyrrolidine-3-carboxamide
CID 42826243
1-acetyl-4-(4-methoxyphenyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 42680263
(3R,4S)-4-(3-fluorophenyl)-1-(3-methylbutanoyl)-N-(3-methylbutyl)pyrrolidine-3-carboxamide
CID 93152592
4-(3-fluorophenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42681309
4-(4-methoxyphenyl)-N-(3-methylbutyl)-1-propanoylpyrrolidine-3-carboxamide
CID 42825886
(3S,4S)-N-butyl-4-(4-fluorophenyl)-1-(propan-2-ylcarbamothioyl)pyrrolidine-3-carboxamide
CID 93151637
(3R,4R)-4-(4-fluorophenyl)-N-(2-methylpropyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93151516
(3R,4R)-4-(3-fluorophenyl)-N-(3-methylbutyl)-1-(thiophene-2-carbonyl)pyrrolidine-3-carboxamide
CID 93152586

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide?
The IUPAC name of (3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide (CID 97479156) is (3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide.
What is the SMILES notation for (3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide?
The canonical SMILES for (3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide is CC(C)CCNC(=O)[C@H]1CN(C(=O)NC(C)(C)C)C[C@@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide?
The InChIKey is SNFVKFLRJATIQZ-MSOLQXFVSA-N. The full InChI is InChI=1S/C21H32FN3O2/c1-14(2)10-11-23-19(26)18-13-25(20(27)24-21(3,4)5)12-17(18)15-6-8-16(22)9-7-15/h6-9,14,17-18H,10-13H2,1-5H3,(H,23,26)(H,24,27)/t17-,18+/m1/s1.
What are the key properties of (3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide?
(3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide has a molecular weight of 377.50 g/mol, XLogP of 3.51, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-N-tert-butyl-4-(4-fluorophenyl)-3-N-(3-methylbutyl)pyrrolidine-1,3-dicarboxamide is sourced from PubChem (CID 97479156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).