(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid

C15H25F2NO4 — CID 66670447

IUPAC(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(F)F)C[C@H](OC2CCCCO2)CN1C(=O)O
InChIInChI=1S/C15H25F2NO4/c1-14(2,3)15(12(16)17)8-10(9-18(15)13(19)20)22-11-6-4-5-7-21-11/h10-12H,4-9H2,1-3H3,(H,19,20)/t10-,11?,15+/m0/s1
InChIKeyVNNCDZMLXTVKKV-ZYTVVRLJSA-N
MW321.36 g/mol
LogP3.33
Rot. Bonds3

About (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid

(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid (PubChem CID 66670447) has the molecular formula C15H25F2NO4 and a molecular weight of 321.36 g/mol. Its IUPAC name is (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
PubChem CID66670447
Molecular FormulaC15H25F2NO4
Molecular Weight321.36 g/mol
Exact Mass321.18
IUPAC Name(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(F)F)C[C@H](OC2CCCCO2)CN1C(=O)O
InChIInChI=1S/C15H25F2NO4/c1-14(2,3)15(12(16)17)8-10(9-18(15)13(19)20)22-11-6-4-5-7-21-11/h10-12H,4-9H2,1-3H3,(H,19,20)/t10-,11?,15+/m0/s1
InChIKeyVNNCDZMLXTVKKV-ZYTVVRLJSA-N
XLogP3.33
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid (CID 66670447) is (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(C(F)F)C[C@H](OC2CCCCO2)CN1C(=O)O.
What is the InChIKey of (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
The InChIKey is VNNCDZMLXTVKKV-ZYTVVRLJSA-N. The full InChI is InChI=1S/C15H25F2NO4/c1-14(2,3)15(12(16)17)8-10(9-18(15)13(19)20)22-11-6-4-5-7-21-11/h10-12H,4-9H2,1-3H3,(H,19,20)/t10-,11?,15+/m0/s1.
What are the key properties of (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid?
(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid has a molecular weight of 321.36 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-(oxan-2-yloxy)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66670447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).