(3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid

C9H17FN2O2 — CID 151158697

IUPAC(3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](N)[C@H](F)CN1C(=O)O
InChIInChI=1S/C9H17FN2O2/c1-9(2,3)7-6(11)5(10)4-12(7)8(13)14/h5-7H,4,11H2,1-3H3,(H,13,14)/t5-,6-,7?/m1/s1
InChIKeyMZUJTPDOOWWVPK-CQMSUOBXSA-N
MW204.24 g/mol
LogP1.06
Rot. Bonds

About (3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid

(3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 151158697) has the molecular formula C9H17FN2O2 and a molecular weight of 204.24 g/mol. Its IUPAC name is (3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID151158697
Molecular FormulaC9H17FN2O2
Molecular Weight204.24 g/mol
Exact Mass204.13
IUPAC Name(3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](N)[C@H](F)CN1C(=O)O
InChIInChI=1S/C9H17FN2O2/c1-9(2,3)7-6(11)5(10)4-12(7)8(13)14/h5-7H,4,11H2,1-3H3,(H,13,14)/t5-,6-,7?/m1/s1
InChIKeyMZUJTPDOOWWVPK-CQMSUOBXSA-N
XLogP1.06
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.24
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-3-iodoazetidine-1-carboxylic acid
CID 68657864
2-tert-butyl-3-hydroxy-4-methylpyrrolidine-1-carboxylic acid
CID 174237970
(3aS,6aR)-3-tert-butyl-5-oxo-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 66669431
2-tert-butyl-4-fluoro-3-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylic acid
CID 175366558
(3S,4S)-2-tert-butyl-3-fluoro-4-hydroxypiperidine-1-carboxylic acid
CID 118167751
(3aS,6aR)-3-tert-butyl-5-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
CID 66669394
2-aminoaziridine-1-carboxylic acid
CID 154148433
(2S)-2-tert-butyl-3-hydroxypyrrolidine-1-carboxylic acid
CID 66906808
(2S)-4-fluoro-3-methylpyrrolidine-1,2-dicarboxylic acid
CID 122439706
(2R,3S,4R)-4-amino-3-fluoropyrrolidine-1,2-dicarboxylic acid
CID 123648982
(3S,3aS)-3-tert-butyl-5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylic acid
CID 54028240
(3R,4R)-2-tert-butyl-3-hydroxy-4-[[(2,2,2-trifluoroacetyl)amino]methyl]pyrrolidine-1-carboxylic acid
CID 87479004

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid (CID 151158697) is (3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid is CC(C)(C)C1[C@H](N)[C@H](F)CN1C(=O)O.
What is the InChIKey of (3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is MZUJTPDOOWWVPK-CQMSUOBXSA-N. The full InChI is InChI=1S/C9H17FN2O2/c1-9(2,3)7-6(11)5(10)4-12(7)8(13)14/h5-7H,4,11H2,1-3H3,(H,13,14)/t5-,6-,7?/m1/s1.
What are the key properties of (3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid?
(3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 204.24 g/mol, XLogP of 1.06, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-2-tert-butyl-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 151158697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).