butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate

C10H17F2NO3 — CID 167527174

IUPACbutyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(F)(F)C[C@@H]1CO
InChIInChI=1S/C10H17F2NO3/c1-2-3-4-16-9(15)13-7-10(11,12)5-8(13)6-14/h8,14H,2-7H2,1H3/t8-/m1/s1
InChIKeyGYGPTEBEZHJWJL-MRVPVSSYSA-N
MW237.25 g/mol
LogP1.62
Rot. Bonds4

About butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate

butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 167527174) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID167527174
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Namebutyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCCCCOC(=O)N1CC(F)(F)C[C@@H]1CO
InChIInChI=1S/C10H17F2NO3/c1-2-3-4-16-9(15)13-7-10(11,12)5-8(13)6-14/h8,14H,2-7H2,1H3/t8-/m1/s1
InChIKeyGYGPTEBEZHJWJL-MRVPVSSYSA-N
XLogP1.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 167527174) is butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate is CCCCOC(=O)N1CC(F)(F)C[C@@H]1CO.
What is the InChIKey of butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is GYGPTEBEZHJWJL-MRVPVSSYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-2-3-4-16-9(15)13-7-10(11,12)5-8(13)6-14/h8,14H,2-7H2,1H3/t8-/m1/s1.
What are the key properties of butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate?
butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 237.25 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 167527174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).