(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid

C10H17F2NO3 — CID 66670379

IUPAC(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(F)F)C[C@H](O)CN1C(=O)O
InChIInChI=1S/C10H17F2NO3/c1-9(2,3)10(7(11)12)4-6(14)5-13(10)8(15)16/h6-7,14H,4-5H2,1-3H3,(H,15,16)/t6-,10+/m0/s1
InChIKeyPCMYMAQWFDLEEL-QUBYGPBYSA-N
MW237.25 g/mol
LogP1.78
Rot. Bonds1

About (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid

(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid (PubChem CID 66670379) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid
PubChem CID66670379
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Name(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(C(F)F)C[C@H](O)CN1C(=O)O
InChIInChI=1S/C10H17F2NO3/c1-9(2,3)10(7(11)12)4-6(14)5-13(10)8(15)16/h6-7,14H,4-5H2,1-3H3,(H,15,16)/t6-,10+/m0/s1
InChIKeyPCMYMAQWFDLEEL-QUBYGPBYSA-N
XLogP1.78
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid (CID 66670379) is (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(C(F)F)C[C@H](O)CN1C(=O)O.
What is the InChIKey of (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid?
The InChIKey is PCMYMAQWFDLEEL-QUBYGPBYSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-9(2,3)10(7(11)12)4-6(14)5-13(10)8(15)16/h6-7,14H,4-5H2,1-3H3,(H,15,16)/t6-,10+/m0/s1.
What are the key properties of (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid?
(2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-2-tert-butyl-2-(difluoromethyl)-4-hydroxypyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66670379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).