(2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide

C11H17F4N3O3 — CID 56710717

IUPAC(2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C11H17F4N3O3/c1-17-9(20)7-2-6(16)3-18(7)8(19)4-21-5-11(14,15)10(12)13/h6-7,10H,2-5,16H2,1H3,(H,17,20)/t6-,7+/m1/s1
InChIKeyHQMMPFZUTJKHQT-RQJHMYQMSA-N
MW315.27 g/mol
LogP-0.42
Rot. Bonds6

About (2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide

(2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide (PubChem CID 56710717) has the molecular formula C11H17F4N3O3 and a molecular weight of 315.27 g/mol. Its IUPAC name is (2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide
PubChem CID56710717
Molecular FormulaC11H17F4N3O3
Molecular Weight315.27 g/mol
Exact Mass315.12
IUPAC Name(2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide
SMILESCNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)COCC(F)(F)C(F)F
InChIInChI=1S/C11H17F4N3O3/c1-17-9(20)7-2-6(16)3-18(7)8(19)4-21-5-11(14,15)10(12)13/h6-7,10H,2-5,16H2,1H3,(H,17,20)/t6-,7+/m1/s1
InChIKeyHQMMPFZUTJKHQT-RQJHMYQMSA-N
XLogP-0.42
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 5-0.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide (CID 56710717) is (2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1C[C@@H](N)CN1C(=O)COCC(F)(F)C(F)F.
What is the InChIKey of (2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide?
The InChIKey is HQMMPFZUTJKHQT-RQJHMYQMSA-N. The full InChI is InChI=1S/C11H17F4N3O3/c1-17-9(20)7-2-6(16)3-18(7)8(19)4-21-5-11(14,15)10(12)13/h6-7,10H,2-5,16H2,1H3,(H,17,20)/t6-,7+/m1/s1.
What are the key properties of (2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 315.27 g/mol, XLogP of -0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-amino-N-methyl-1-[2-(2,2,3,3-tetrafluoropropoxy)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 56710717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).