(2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine

C24H29FN2O7 — CID 70285775

IUPAC(2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
SMILESFc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C19H20FNO3.C5H9NO4/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;6-3(5(9)10)1-2-4(7)8/h1-6,9,14,17,21H,7-8,10-12H2;3H,1-2,6H2,(H,7,8)(H,9,10)/t14-,17-;3-/m00/s1
InChIKeyJXZUNZSUCSBOTI-NYCSGPIQSA-N
MW476.50 g/mol
LogP2.59
Rot. Bonds8

About (2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine

(2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine (PubChem CID 70285775) has the molecular formula C24H29FN2O7 and a molecular weight of 476.50 g/mol. Its IUPAC name is (2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine.

Molecular Properties

Compound Name(2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
PubChem CID70285775
Molecular FormulaC24H29FN2O7
Molecular Weight476.50 g/mol
Exact Mass476.20
IUPAC Name(2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
SMILESFc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C19H20FNO3.C5H9NO4/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;6-3(5(9)10)1-2-4(7)8/h1-6,9,14,17,21H,7-8,10-12H2;3H,1-2,6H2,(H,7,8)(H,9,10)/t14-,17-;3-/m00/s1
InChIKeyJXZUNZSUCSBOTI-NYCSGPIQSA-N
XLogP2.59
TPSA140.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.50
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

acetic acid;(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 70340465
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;hydron;chloride
CID 50986975
bis((3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);hydrate;dihydrochloride
CID 117064967
(3S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 44891039
(3R,4S)-3-(1,3-benzodioxol-5-yloxymethyl)-4-[4-(4-fluorophenyl)phenyl]piperidine;hydrochloride
CID 53487686
[(2R)-2-amino-3-phenylpropyl] carbamate;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine
CID 11562702
actinium;bis((3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine);methanesulfonic acid;hydrate
CID 159045242
(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;N,N-diethylethanamine;dihydrochloride
CID 70297518
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine
CID 124523934
3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine;3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine-1-carbaldehyde;methanesulfonic acid
CID 160551476
(3R,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-methoxyphenyl)piperidine;hydrochloride
CID 131708127
ethyl 1-[6-[[(3S)-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-1,3-benzodioxol-5-yl]-2,3-dimethylcycloprop-2-ene-1-carboxylate
CID 170387894

Frequently Asked Questions

What is the IUPAC name of (2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine?
The IUPAC name of (2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine (CID 70285775) is (2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine.
What is the SMILES notation for (2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine?
The canonical SMILES for (2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine is Fc1ccc([C@@H]2CCNC[C@H]2COc2ccc3c(c2)OCO3)cc1.N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine?
The InChIKey is JXZUNZSUCSBOTI-NYCSGPIQSA-N. The full InChI is InChI=1S/C19H20FNO3.C5H9NO4/c20-15-3-1-13(2-4-15)17-7-8-21-10-14(17)11-22-16-5-6-18-19(9-16)24-12-23-18;6-3(5(9)10)1-2-4(7)8/h1-6,9,14,17,21H,7-8,10-12H2;3H,1-2,6H2,(H,7,8)(H,9,10)/t14-,17-;3-/m00/s1.
What are the key properties of (2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine?
(2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine has a molecular weight of 476.50 g/mol, XLogP of 2.59, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-aminopentanedioic acid;(3S,4R)-3-(1,3-benzodioxol-5-yloxymethyl)-4-(4-fluorophenyl)piperidine is sourced from PubChem (CID 70285775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).