3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid

C14H22FNO6 — CID 169228100

IUPAC3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESCOC(=O)C1(CCC(=O)O)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO6/c1-13(2,3)22-12(20)16-8-9(15)7-14(16,11(19)21-4)6-5-10(17)18/h9H,5-8H2,1-4H3,(H,17,18)/t9-,14?/m1/s1
InChIKeyDULHSYWLJAAKRQ-UCWRFOARSA-N
MW319.33 g/mol
LogP1.74
Rot. Bonds4

About 3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid

3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 169228100) has the molecular formula C14H22FNO6 and a molecular weight of 319.33 g/mol. Its IUPAC name is 3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
PubChem CID169228100
Molecular FormulaC14H22FNO6
Molecular Weight319.33 g/mol
Exact Mass319.14
IUPAC Name3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
SMILESCOC(=O)C1(CCC(=O)O)C[C@@H](F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H22FNO6/c1-13(2,3)22-12(20)16-8-9(15)7-14(16,11(19)21-4)6-5-10(17)18/h9H,5-8H2,1-4H3,(H,17,18)/t9-,14?/m1/s1
InChIKeyDULHSYWLJAAKRQ-UCWRFOARSA-N
XLogP1.74
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.33
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-{1-[(Tert-butoxy)carbonyl]-5-(methoxycarbonyl)pyrrolidin-3-yl}propanoic acid
CID 137698915
1-O-tert-butyl 2-O-methyl (2S)-4-fluoro-4-propylpyrrolidine-1,2-dicarboxylate
CID 18446446
(2S)-4-(1-fluorobutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 69469446
4-Butyl-4-fluoro-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester
CID 69470570
4-Butyl-4-fluoro-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester 2-methyl ester
CID 69473620
(2S)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propylpyrrolidine-2-carboxylic acid
CID 69626790
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate
CID 169315439
1-O-tert-butyl 2-O-methyl (2S,4S)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
CID 170649881
1-(Tert-butyl) 2-methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
CID 170649887
(2R,4R)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 172705704
(2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 172705705
1-O-tert-butyl 2-O-methyl (2R)-4-(difluoromethyl)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylate
CID 177252163

Frequently Asked Questions

What is the IUPAC name of 3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid (CID 169228100) is 3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid is COC(=O)C1(CCC(=O)O)C[C@@H](F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
The InChIKey is DULHSYWLJAAKRQ-UCWRFOARSA-N. The full InChI is InChI=1S/C14H22FNO6/c1-13(2,3)22-12(20)16-8-9(15)7-14(16,11(19)21-4)6-5-10(17)18/h9H,5-8H2,1-4H3,(H,17,18)/t9-,14?/m1/s1.
What are the key properties of 3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid?
3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 319.33 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 169228100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).