(3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid

C11H20FNO3 — CID 66821608

IUPAC(3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](C(O)CF)CCN1C(=O)O
InChIInChI=1S/C11H20FNO3/c1-11(2,3)9-7(8(14)6-12)4-5-13(9)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)/t7-,8?,9?/m1/s1
InChIKeyPBOWEBDZCJKNRO-AFPNSQJFSA-N
MW233.28 g/mol
LogP1.73
Rot. Bonds2

About (3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid

(3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid (PubChem CID 66821608) has the molecular formula C11H20FNO3 and a molecular weight of 233.28 g/mol. Its IUPAC name is (3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid
PubChem CID66821608
Molecular FormulaC11H20FNO3
Molecular Weight233.28 g/mol
Exact Mass233.14
IUPAC Name(3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@@H](C(O)CF)CCN1C(=O)O
InChIInChI=1S/C11H20FNO3/c1-11(2,3)9-7(8(14)6-12)4-5-13(9)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)/t7-,8?,9?/m1/s1
InChIKeyPBOWEBDZCJKNRO-AFPNSQJFSA-N
XLogP1.73
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.28
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid (CID 66821608) is (3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@@H](C(O)CF)CCN1C(=O)O.
What is the InChIKey of (3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is PBOWEBDZCJKNRO-AFPNSQJFSA-N. The full InChI is InChI=1S/C11H20FNO3/c1-11(2,3)9-7(8(14)6-12)4-5-13(9)10(15)16/h7-9,14H,4-6H2,1-3H3,(H,15,16)/t7-,8?,9?/m1/s1.
What are the key properties of (3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid?
(3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 233.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-tert-butyl-3-(2-fluoro-1-hydroxyethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66821608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).