(2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate

C10H18FNO3 — CID 67123416

IUPAC(2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])C[C@H](F)C[C@H]1CO
InChIInChI=1S/C10H18FNO3/c1-10(2,3)12(9(14)15)5-7(11)4-8(12)6-13/h7-8,13H,4-6H2,1-3H3/t7-,8+,12?/m1/s1
InChIKeySBKPHMUBTYBXMZ-BRHZVYESSA-N
MW219.26 g/mol
LogP0.05
Rot. Bonds1

About (2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate

(2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate (PubChem CID 67123416) has the molecular formula C10H18FNO3 and a molecular weight of 219.26 g/mol. Its IUPAC name is (2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Name(2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
PubChem CID67123416
Molecular FormulaC10H18FNO3
Molecular Weight219.26 g/mol
Exact Mass219.13
IUPAC Name(2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate
SMILESCC(C)(C)[N+]1(C(=O)[O-])C[C@H](F)C[C@H]1CO
InChIInChI=1S/C10H18FNO3/c1-10(2,3)12(9(14)15)5-7(11)4-8(12)6-13/h7-8,13H,4-6H2,1-3H3/t7-,8+,12?/m1/s1
InChIKeySBKPHMUBTYBXMZ-BRHZVYESSA-N
XLogP0.05
TPSA60.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N-(tert-Butoxycarbonyl)-D-prolinol
CID 688279
tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 550865
(S)-(-)-N-Boc-prolinol
CID 643448
Tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22001352
Tert-butyl 3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10705015
tert-Butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 20648576
Tert-butyl 4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 56973583
tert-butyl (2R)-2-(hydroxymethyl)-2-methylpyrrolidine-1-carboxylate
CID 58432680
tert-butyl (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 58483823
tert-butyl (2S,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 67092752
(2S)-1-Boc-2-methylpyrrolidine-2-methanol
CID 72207750
tert-Butyl (2S)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566961

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate?
The IUPAC name of (2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate (CID 67123416) is (2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for (2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for (2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate is CC(C)(C)[N+]1(C(=O)[O-])C[C@H](F)C[C@H]1CO.
What is the InChIKey of (2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate?
The InChIKey is SBKPHMUBTYBXMZ-BRHZVYESSA-N. The full InChI is InChI=1S/C10H18FNO3/c1-10(2,3)12(9(14)15)5-7(11)4-8(12)6-13/h7-8,13H,4-6H2,1-3H3/t7-,8+,12?/m1/s1.
What are the key properties of (2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate?
(2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate has a molecular weight of 219.26 g/mol, XLogP of 0.05, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-tert-butyl-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 67123416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).