(2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

C10H17F2NO3 — CID 172687536

IUPAC(2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(CO)CC(F)(F)CN1C(=O)O
InChIInChI=1S/C10H17F2NO3/c1-8(2,3)9(6-14)4-10(11,12)5-13(9)7(15)16/h14H,4-6H2,1-3H3,(H,15,16)/t9-/m1/s1
InChIKeyBFTLKJDXFXQVGX-SECBINFHSA-N
MW237.25 g/mol
LogP1.78
Rot. Bonds1

About (2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid

(2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (PubChem CID 172687536) has the molecular formula C10H17F2NO3 and a molecular weight of 237.25 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
PubChem CID172687536
Molecular FormulaC10H17F2NO3
Molecular Weight237.25 g/mol
Exact Mass237.12
IUPAC Name(2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)[C@]1(CO)CC(F)(F)CN1C(=O)O
InChIInChI=1S/C10H17F2NO3/c1-8(2,3)9(6-14)4-10(11,12)5-13(9)7(15)16/h14H,4-6H2,1-3H3,(H,15,16)/t9-/m1/s1
InChIKeyBFTLKJDXFXQVGX-SECBINFHSA-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)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid (CID 172687536) is (2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)[C@]1(CO)CC(F)(F)CN1C(=O)O.
What is the InChIKey of (2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is BFTLKJDXFXQVGX-SECBINFHSA-N. The full InChI is InChI=1S/C10H17F2NO3/c1-8(2,3)9(6-14)4-10(11,12)5-13(9)7(15)16/h14H,4-6H2,1-3H3,(H,15,16)/t9-/m1/s1.
What are the key properties of (2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid?
(2S)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-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)-2-tert-butyl-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 172687536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).