(2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid

C10H16FNO5 — CID 172705705

IUPAC(2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@]1(CCCO)C[C@H](F)CN1C(=O)O
InChIInChI=1S/C10H16FNO5/c1-17-8(14)10(3-2-4-13)5-7(11)6-12(10)9(15)16/h7,13H,2-6H2,1H3,(H,15,16)/t7-,10-/m0/s1
InChIKeyDOCHBJVUHVKKHE-XVKPBYJWSA-N
MW249.24 g/mol
LogP0.39
Rot. Bonds4

About (2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid

(2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid (PubChem CID 172705705) has the molecular formula C10H16FNO5 and a molecular weight of 249.24 g/mol. Its IUPAC name is (2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid
PubChem CID172705705
Molecular FormulaC10H16FNO5
Molecular Weight249.24 g/mol
Exact Mass249.10
IUPAC Name(2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid
SMILESCOC(=O)[C@]1(CCCO)C[C@H](F)CN1C(=O)O
InChIInChI=1S/C10H16FNO5/c1-17-8(14)10(3-2-4-13)5-7(11)6-12(10)9(15)16/h7,13H,2-6H2,1H3,(H,15,16)/t7-,10-/m0/s1
InChIKeyDOCHBJVUHVKKHE-XVKPBYJWSA-N
XLogP0.39
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-tert-butyl 2-methyl (2S)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 118019739
O1-tert-butyl O2-methyl (2R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 123760556
1-Butoxycarbonyl-4-fluoro-4-(hydroxymethyl)pyrrolidine-2-carboxylic acid
CID 126623219
2-O-butyl 1-O-tert-butyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 126670550
1-O-tert-butyl 2-O-ethyl (2S,4R)-4-fluoro-4-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 169198591
3-[(4R)-4-fluoro-2-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]propanoic acid
CID 169228100
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylate
CID 169315439
(2R,4R)-4-fluoro-2-[[1-(hydroxymethyl)cyclopropyl]methyl]pyrrolidine-1,2-dicarboxylic acid
CID 170305446
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
methyl (2R,4R)-4-fluoro-2-(3-hydroxypropyl)pyrrolidine-2-carboxylate
CID 170793335
(2R,4R)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid
CID 172705704

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid (CID 172705705) is (2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid is COC(=O)[C@]1(CCCO)C[C@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
The InChIKey is DOCHBJVUHVKKHE-XVKPBYJWSA-N. The full InChI is InChI=1S/C10H16FNO5/c1-17-8(14)10(3-2-4-13)5-7(11)6-12(10)9(15)16/h7,13H,2-6H2,1H3,(H,15,16)/t7-,10-/m0/s1.
What are the key properties of (2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid?
(2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid has a molecular weight of 249.24 g/mol, XLogP of 0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-fluoro-2-(3-hydroxypropyl)-2-methoxycarbonylpyrrolidine-1-carboxylic acid is sourced from PubChem (CID 172705705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).