(3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid

C19H21FN2O6 — CID 51721591

IUPAC(3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)CCn1cc([C@H](C(=O)O)N2CCC[C@H](C(=O)O)C2)c2ccc(F)cc21
InChIInChI=1S/C19H21FN2O6/c20-12-3-4-13-14(10-21(15(13)8-12)7-5-16(23)24)17(19(27)28)22-6-1-2-11(9-22)18(25)26/h3-4,8,10-11,17H,1-2,5-7,9H2,(H,23,24)(H,25,26)(H,27,28)/t11-,17+/m0/s1
InChIKeyDJTDGCPNMJRONS-APPDUMDISA-N
MW392.38 g/mol
LogP2.18
Rot. Bonds7

About (3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid

(3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid (PubChem CID 51721591) has the molecular formula C19H21FN2O6 and a molecular weight of 392.38 g/mol. Its IUPAC name is (3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid
PubChem CID51721591
Molecular FormulaC19H21FN2O6
Molecular Weight392.38 g/mol
Exact Mass392.14
IUPAC Name(3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid
SMILESO=C(O)CCn1cc([C@H](C(=O)O)N2CCC[C@H](C(=O)O)C2)c2ccc(F)cc21
InChIInChI=1S/C19H21FN2O6/c20-12-3-4-13-14(10-21(15(13)8-12)7-5-16(23)24)17(19(27)28)22-6-1-2-11(9-22)18(25)26/h3-4,8,10-11,17H,1-2,5-7,9H2,(H,23,24)(H,25,26)(H,27,28)/t11-,17+/m0/s1
InChIKeyDJTDGCPNMJRONS-APPDUMDISA-N
XLogP2.18
TPSA120.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[carboxy-[4-(4-fluorophenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45493194
3-[3-[carboxy-(4-formylpiperazin-1-yl)methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45495591
3-[3-[(4-benzylpiperidin-1-yl)-carboxymethyl]-6-fluoroindol-1-yl]propanoic acid
CID 45492032
(2R)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-pyrrolidin-1-ylacetic acid
CID 51721142
3-[3-[(R)-carboxy-[4-[(3R)-1,1-dioxothiolan-3-yl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 51721337
3-[3-[carboxy-[4-(2,4-dimethylphenyl)piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 45494084
3-[3-[(R)-carboxy-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]methyl]-6-fluoroindol-1-yl]propanoic acid
CID 51719461
2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyrimidin-2-yl-1,4-diazepan-1-yl)acetic acid
CID 45491365
3-[6-bromo-3-[carboxy-[(3S,5R)-3,5-dimethylpiperidin-1-yl]methyl]indol-1-yl]propanoic acid
CID 45494656
(2S)-2-(4-benzylpiperidin-1-yl)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]acetic acid
CID 51720443
1-[carboxy(1H-indol-3-yl)methyl]piperidine-3-carboxylic acid
CID 42649452
(2S)-2-[1-(carboxymethyl)-6-fluoroindol-3-yl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetic acid
CID 51974359

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid (CID 51721591) is (3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid is O=C(O)CCn1cc([C@H](C(=O)O)N2CCC[C@H](C(=O)O)C2)c2ccc(F)cc21.
What is the InChIKey of (3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid?
The InChIKey is DJTDGCPNMJRONS-APPDUMDISA-N. The full InChI is InChI=1S/C19H21FN2O6/c20-12-3-4-13-14(10-21(15(13)8-12)7-5-16(23)24)17(19(27)28)22-6-1-2-11(9-22)18(25)26/h3-4,8,10-11,17H,1-2,5-7,9H2,(H,23,24)(H,25,26)(H,27,28)/t11-,17+/m0/s1.
What are the key properties of (3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid?
(3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid has a molecular weight of 392.38 g/mol, XLogP of 2.18, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(R)-carboxy-[1-(2-carboxyethyl)-6-fluoroindol-3-yl]methyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 51721591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).