(2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide

C9H17FN2O — CID 11636957

IUPAC(2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C9H17FN2O/c1-2-3-4-11-9(13)8-5-7(10)6-12-8/h7-8,12H,2-6H2,1H3,(H,11,13)/t7-,8-/m0/s1
InChIKeyPWROYVIXIOPASQ-YUMQZZPRSA-N
MW188.25 g/mol
LogP0.60
Rot. Bonds4

About (2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide

(2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide (PubChem CID 11636957) has the molecular formula C9H17FN2O and a molecular weight of 188.25 g/mol. Its IUPAC name is (2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide
PubChem CID11636957
Molecular FormulaC9H17FN2O
Molecular Weight188.25 g/mol
Exact Mass188.13
IUPAC Name(2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide
SMILESCCCCNC(=O)[C@@H]1C[C@H](F)CN1
InChIInChI=1S/C9H17FN2O/c1-2-3-4-11-9(13)8-5-7(10)6-12-8/h7-8,12H,2-6H2,1H3,(H,11,13)/t7-,8-/m0/s1
InChIKeyPWROYVIXIOPASQ-YUMQZZPRSA-N
XLogP0.60
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.25
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide (CID 11636957) is (2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide is CCCCNC(=O)[C@@H]1C[C@H](F)CN1.
What is the InChIKey of (2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide?
The InChIKey is PWROYVIXIOPASQ-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H17FN2O/c1-2-3-4-11-9(13)8-5-7(10)6-12-8/h7-8,12H,2-6H2,1H3,(H,11,13)/t7-,8-/m0/s1.
What are the key properties of (2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide?
(2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 188.25 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-butyl-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 11636957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).