butyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate

C10H17F2NO2 — CID 176760400

IUPACbutyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](C(F)F)CN1
InChIInChI=1S/C10H17F2NO2/c1-2-3-4-15-10(14)8-5-7(6-13-8)9(11)12/h7-9,13H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyOWTSBRCKAMVMSL-SFYZADRCSA-N
MW221.25 g/mol
LogP1.57
Rot. Bonds5

About butyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate

butyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 176760400) has the molecular formula C10H17F2NO2 and a molecular weight of 221.25 g/mol. Its IUPAC name is butyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate
PubChem CID176760400
Molecular FormulaC10H17F2NO2
Molecular Weight221.25 g/mol
Exact Mass221.12
IUPAC Namebutyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1C[C@@H](C(F)F)CN1
InChIInChI=1S/C10H17F2NO2/c1-2-3-4-15-10(14)8-5-7(6-13-8)9(11)12/h7-9,13H,2-6H2,1H3/t7-,8+/m1/s1
InChIKeyOWTSBRCKAMVMSL-SFYZADRCSA-N
XLogP1.57
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.25
LogP ≤ 51.57
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 (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of butyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate (CID 176760400) is butyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for butyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for butyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate is CCCCOC(=O)[C@@H]1C[C@@H](C(F)F)CN1.
What is the InChIKey of butyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is OWTSBRCKAMVMSL-SFYZADRCSA-N. The full InChI is InChI=1S/C10H17F2NO2/c1-2-3-4-15-10(14)8-5-7(6-13-8)9(11)12/h7-9,13H,2-6H2,1H3/t7-,8+/m1/s1.
What are the key properties of butyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate?
butyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 221.25 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,4R)-4-(difluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 176760400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).