N-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide

C14H27FN2O3 — CID 123897615

IUPACN-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C1CC(F)CN1C(O)OC(C)(C)C
InChIInChI=1S/C14H27FN2O3/c1-5-6-7-16-12(18)11-8-10(15)9-17(11)13(19)20-14(2,3)4/h10-11,13,19H,5-9H2,1-4H3,(H,16,18)
InChIKeyFGDKMCPCDLTZMP-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.41
Rot. Bonds6

About N-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide

N-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide (PubChem CID 123897615) has the molecular formula C14H27FN2O3 and a molecular weight of 290.38 g/mol. Its IUPAC name is N-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide
PubChem CID123897615
Molecular FormulaC14H27FN2O3
Molecular Weight290.38 g/mol
Exact Mass290.20
IUPAC NameN-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide
SMILESCCCCNC(=O)C1CC(F)CN1C(O)OC(C)(C)C
InChIInChI=1S/C14H27FN2O3/c1-5-6-7-16-12(18)11-8-10(15)9-17(11)13(19)20-14(2,3)4/h10-11,13,19H,5-9H2,1-4H3,(H,16,18)
InChIKeyFGDKMCPCDLTZMP-UHFFFAOYSA-N
XLogP1.41
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-N-[[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]methyl]-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide
CID 146374918
tert-butyl (2S)-2-(hexylcarbamoyl)azetidine-1-carboxylate
CID 58606947
(2S,3R)-2-amino-N-butyl-3-[(2-methylpropan-2-yl)oxy]butanamide
CID 71360530
(4R)-N-butyl-4-hydroxy-1-(4-methylpiperazine-1-carbonyl)pyrrolidine-2-carboxamide
CID 154667437
tert-butyl (2S,4R)-4-fluoro-2-[(5-fluoro-2-tributylstannyl-4-pyridinyl)methylcarbamoyl]pyrrolidine-1-carboxylate
CID 131749613
(7S,8aS)-N-butyl-7-fluoro-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 136588958
(2S)-1-(2-amino-2-methylpropanoyl)-N-butylpyrrolidine-2-carboxamide
CID 11658913
(2R,4S)-N-dodecyl-4-hydroxy-1-tetradecanoylpyrrolidine-2-carboxamide
CID 11591557
tert-butyl (2R)-1-[1-(butylamino)-1-oxopropan-2-yl]pyrrolidine-2-carboxylate
CID 115537692
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl 2-(octylcarbamoyl)azepane-1-carboxylate
CID 21019257
tert-butyl N-[[(1R,2R)-2-fluorocyclopropyl]methyl]carbamate
CID 178194635

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of N-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide (CID 123897615) is N-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for N-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for N-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide is CCCCNC(=O)C1CC(F)CN1C(O)OC(C)(C)C.
What is the InChIKey of N-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide?
The InChIKey is FGDKMCPCDLTZMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27FN2O3/c1-5-6-7-16-12(18)11-8-10(15)9-17(11)13(19)20-14(2,3)4/h10-11,13,19H,5-9H2,1-4H3,(H,16,18).
What are the key properties of N-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide?
N-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide has a molecular weight of 290.38 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-fluoro-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123897615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).