(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid

C16H17FN2O4 — CID 51721142

IUPAC(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
SMILESO=C(O)Cn1cc([C@H](C(=O)O)N2CCCC2)c2ccc(F)cc21
InChIInChI=1S/C16H17FN2O4/c17-10-3-4-11-12(8-19(9-14(20)21)13(11)7-10)15(16(22)23)18-5-1-2-6-18/h3-4,7-8,15H,1-2,5-6,9H2,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyCWWZIHFKLQMWLL-OAHLLOKOSA-N
MW320.32 g/mol
LogP2.09
Rot. Bonds5

About (2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid

(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid (PubChem CID 51721142) has the molecular formula C16H17FN2O4 and a molecular weight of 320.32 g/mol. Its IUPAC name is (2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid.

Molecular Properties

Compound Name(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
PubChem CID51721142
Molecular FormulaC16H17FN2O4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
SMILESO=C(O)Cn1cc([C@H](C(=O)O)N2CCCC2)c2ccc(F)cc21
InChIInChI=1S/C16H17FN2O4/c17-10-3-4-11-12(8-19(9-14(20)21)13(11)7-10)15(16(22)23)18-5-1-2-6-18/h3-4,7-8,15H,1-2,5-6,9H2,(H,20,21)(H,22,23)/t15-/m1/s1
InChIKeyCWWZIHFKLQMWLL-OAHLLOKOSA-N
XLogP2.09
TPSA82.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45491365
(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid
CID 51720443
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-[2-(ethylamino)-2-oxoethyl]piperazin-1-yl]acetic acid
CID 45496088
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 51974359
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(2-morpholin-4-yl-2-oxoethyl)piperazin-1-yl]acetic acid
CID 51720558
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]acetic acid
CID 51717285
(3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid
CID 51721591
3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45495591
3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45493194
3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid
CID 45492032
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]acetic acid
CID 51717165
3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45494084

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid?
The IUPAC name of (2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid (CID 51721142) is (2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid.
What is the SMILES notation for (2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid?
The canonical SMILES for (2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid is O=C(O)Cn1cc([C@H](C(=O)O)N2CCCC2)c2ccc(F)cc21.
What is the InChIKey of (2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid?
The InChIKey is CWWZIHFKLQMWLL-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H17FN2O4/c17-10-3-4-11-12(8-19(9-14(20)21)13(11)7-10)15(16(22)23)18-5-1-2-6-18/h3-4,7-8,15H,1-2,5-6,9H2,(H,20,21)(H,22,23)/t15-/m1/s1.
What are the key properties of (2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid?
(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid has a molecular weight of 320.32 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid is sourced from PubChem (CID 51721142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).