(2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide

C16H20F2N2O4 — CID 11244781

IUPAC(2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H20F2N2O4/c1-2-3-6-19-15(23)13-14(22)12(21)8-20(13)16(24)10-5-4-9(17)7-11(10)18/h4-5,7,12-14,21-22H,2-3,6,8H2,1H3,(H,19,23)/t12-,13-,14-/m0/s1
InChIKeyMHFTXYUQQGCNEO-IHRRRGAJSA-N
MW342.34 g/mol
LogP0.43
Rot. Bonds5

About (2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide

(2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide (PubChem CID 11244781) has the molecular formula C16H20F2N2O4 and a molecular weight of 342.34 g/mol. Its IUPAC name is (2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide
PubChem CID11244781
Molecular FormulaC16H20F2N2O4
Molecular Weight342.34 g/mol
Exact Mass342.14
IUPAC Name(2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)c1ccc(F)cc1F
InChIInChI=1S/C16H20F2N2O4/c1-2-3-6-19-15(23)13-14(22)12(21)8-20(13)16(24)10-5-4-9(17)7-11(10)18/h4-5,7,12-14,21-22H,2-3,6,8H2,1H3,(H,19,23)/t12-,13-,14-/m0/s1
InChIKeyMHFTXYUQQGCNEO-IHRRRGAJSA-N
XLogP0.43
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,3R,4S)-1-benzoyl-N-butyl-3,4-dihydroxypyrrolidine-2-carboxamide
CID 11266759
4-(2,4-difluorobenzoyl)-N-propylpiperazine-1-carboxamide
CID 110812532
1-(2,4-difluorobenzoyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide
CID 119506667
1-(2,4-difluorobenzoyl)-N-[2-(ethylamino)ethyl]piperidine-4-carboxamide;hydrochloride
CID 119506666
methyl 1-(2,4-difluorobenzoyl)-4-hydroxypyrrolidine-2-carboxylate
CID 115970979
N-(1-aminohexan-2-yl)-1-(2,4-difluorobenzoyl)piperidine-4-carboxamide
CID 119666493
(2S)-2-[4-[(2,4-difluorobenzoyl)amino]butanoylamino]hexanoic acid
CID 120615201
N-butyl-N-(2,4-difluorobenzoyl)-2,4-difluorobenzamide
CID 91717088
1-(2,4-difluorobenzoyl)-N-(4-phenylbutyl)piperidine-4-carboxamide
CID 24596971
3-[[1-(2,4-difluorobenzoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119177053
(2R)-2-[4-(2,4-difluorobenzoyl)piperazin-1-yl]-N-propylpropanamide
CID 95300051
N-butyl-1-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 25249272

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide (CID 11244781) is (2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide is CCCCNC(=O)[C@@H]1[C@@H](O)[C@@H](O)CN1C(=O)c1ccc(F)cc1F.
What is the InChIKey of (2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide?
The InChIKey is MHFTXYUQQGCNEO-IHRRRGAJSA-N. The full InChI is InChI=1S/C16H20F2N2O4/c1-2-3-6-19-15(23)13-14(22)12(21)8-20(13)16(24)10-5-4-9(17)7-11(10)18/h4-5,7,12-14,21-22H,2-3,6,8H2,1H3,(H,19,23)/t12-,13-,14-/m0/s1.
What are the key properties of (2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide?
(2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide has a molecular weight of 342.34 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-N-butyl-1-(2,4-difluorobenzoyl)-3,4-dihydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 11244781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).