3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid

C11H19FN2O4 — CID 138046196

IUPAC3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CNCC1(F)C(=O)O
InChIInChI=1S/C11H19FN2O4/c1-10(2,3)18-9(17)14-5-7-4-13-6-11(7,12)8(15)16/h7,13H,4-6H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyWGPNHLMFUYSENG-UHFFFAOYSA-N
MW262.28 g/mol
LogP0.52
Rot. Bonds3

About 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid

3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 138046196) has the molecular formula C11H19FN2O4 and a molecular weight of 262.28 g/mol. Its IUPAC name is 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid
PubChem CID138046196
Molecular FormulaC11H19FN2O4
Molecular Weight262.28 g/mol
Exact Mass262.13
IUPAC Name3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)NCC1CNCC1(F)C(=O)O
InChIInChI=1S/C11H19FN2O4/c1-10(2,3)18-9(17)14-5-7-4-13-6-11(7,12)8(15)16/h7,13H,4-6H2,1-3H3,(H,14,17)(H,15,16)
InChIKeyWGPNHLMFUYSENG-UHFFFAOYSA-N
XLogP0.52
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.28
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

rac-(3R,4R)-4-amino-1-((tert-butoxy)carbonyl)pyrrolidine-3-carboxylic acid
CID 44272289
(3R,4R)-4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 492445
4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 503252
(3S,4R)-4-Amino-1-(tert-butoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 40461050
2-[(Tert-butoxy)carbonyl]-2,6-diazaspiro[3.4]octane-8-carboxylic acid
CID 121207766
1-[(Tert-butoxy)carbonyl]-3-({[(tert-butoxy)carbonyl]amino}methyl)pyrrolidine-3-carboxylic acid
CID 129949265
Methyl 3-((((tert-butoxy)carbonyl)amino)methyl)pyrrolidine-3-carboxylate
CID 131844996
rac-methyl (3R,4R)-4-((((tert-butoxy)carbonyl)amino)methyl)pyrrolidine-3-carboxylate hydrochloride
CID 136589522
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 66969683
3-[(2-Methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 77213245
carbamic acid;(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[2-oxo-4-(trifluoromethyl)pyrrolidin-1-yl]butanoic acid
CID 159085732
(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid;(3R)-pyrrolidine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 163922265

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid (CID 138046196) is 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid is CC(C)(C)OC(=O)NCC1CNCC1(F)C(=O)O.
What is the InChIKey of 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WGPNHLMFUYSENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN2O4/c1-10(2,3)18-9(17)14-5-7-4-13-6-11(7,12)8(15)16/h7,13H,4-6H2,1-3H3,(H,14,17)(H,15,16).
What are the key properties of 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid?
3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 262.28 g/mol, XLogP of 0.52, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 138046196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).