2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide

C9H15F3N2O3 — CID 86817401

IUPAC2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide
SMILESO=C(NOCCC(F)(F)F)N1CCCC1CO
InChIInChI=1S/C9H15F3N2O3/c10-9(11,12)3-5-17-13-8(16)14-4-1-2-7(14)6-15/h7,15H,1-6H2,(H,13,16)
InChIKeyGTGRTAKLIGHNTF-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.04
Rot. Bonds4

About 2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide

2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide (PubChem CID 86817401) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide
PubChem CID86817401
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide
SMILESO=C(NOCCC(F)(F)F)N1CCCC1CO
InChIInChI=1S/C9H15F3N2O3/c10-9(11,12)3-5-17-13-8(16)14-4-1-2-7(14)6-15/h7,15H,1-6H2,(H,13,16)
InChIKeyGTGRTAKLIGHNTF-UHFFFAOYSA-N
XLogP1.04
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide?
The IUPAC name of 2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide (CID 86817401) is 2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide.
What is the SMILES notation for 2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide?
The canonical SMILES for 2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide is O=C(NOCCC(F)(F)F)N1CCCC1CO.
What is the InChIKey of 2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide?
The InChIKey is GTGRTAKLIGHNTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N2O3/c10-9(11,12)3-5-17-13-8(16)14-4-1-2-7(14)6-15/h7,15H,1-6H2,(H,13,16).
What are the key properties of 2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide?
2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide has a molecular weight of 256.22 g/mol, XLogP of 1.04, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-N-(3,3,3-trifluoropropoxy)pyrrolidine-1-carboxamide is sourced from PubChem (CID 86817401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).