2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid

C7H12FNO4 — CID 123579712

IUPAC2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1NC(CO)C(O)C1F
InChIInChI=1S/C7H12FNO4/c8-6-3(1-5(11)12)9-4(2-10)7(6)13/h3-4,6-7,9-10,13H,1-2H2,(H,11,12)
InChIKeyNFLANKHJWAKZRQ-UHFFFAOYSA-N
MW193.17 g/mol
LogP-1.51
Rot. Bonds3

About 2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid

2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid (PubChem CID 123579712) has the molecular formula C7H12FNO4 and a molecular weight of 193.17 g/mol. Its IUPAC name is 2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid
PubChem CID123579712
Molecular FormulaC7H12FNO4
Molecular Weight193.17 g/mol
Exact Mass193.08
IUPAC Name2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid
SMILESO=C(O)CC1NC(CO)C(O)C1F
InChIInChI=1S/C7H12FNO4/c8-6-3(1-5(11)12)9-4(2-10)7(6)13/h3-4,6-7,9-10,13H,1-2H2,(H,11,12)
InChIKeyNFLANKHJWAKZRQ-UHFFFAOYSA-N
XLogP-1.51
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.17
LogP ≤ 5-1.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)-1-methyl-pyrrolidin-2-yl]acetic acid
CID 71589116
Vbnaswcfbiyqkr-zdlurkldsa-
CID 11052166
2-(4-Hydroxypyrrolidin-2-yl)acetic acid
CID 3449975
2-[(2S,3S,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid
CID 12113511
(-)-Detoxinine
CID 14213614
2-[4-Hydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]acetic acid
CID 78123265
2-((2S,4R)-4-Hydroxypyrrolidin-2-yl)acetic acid hydrochloride
CID 16211054
2-[(2S,4R)-4-hydroxypyrrolidin-2-yl]acetic acid
CID 16211055
2-[(2S,4R)-4-hydroxypyrrolidin-1-ium-2-yl]acetate
CID 40630429
2-[(2R,4R)-4-hydroxypyrrolidin-2-yl]acetic acid
CID 49875515
2-[(2S)-4-hydroxypyrrolidin-2-yl]acetic acid
CID 66521663
2-[(2R,4S)-4-hydroxypyrrolidin-2-yl]acetic acid
CID 66585003

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid (CID 123579712) is 2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid is O=C(O)CC1NC(CO)C(O)C1F.
What is the InChIKey of 2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid?
The InChIKey is NFLANKHJWAKZRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12FNO4/c8-6-3(1-5(11)12)9-4(2-10)7(6)13/h3-4,6-7,9-10,13H,1-2H2,(H,11,12).
What are the key properties of 2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid?
2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid has a molecular weight of 193.17 g/mol, XLogP of -1.51, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-hydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 123579712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).