2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine

C24H28N2O8 — CID 67572708

IUPAC2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine
SMILESNCC1CCCNC1.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C6H14N2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;7-4-6-2-1-3-8-5-6/h1-10,13-14H,(H,19,20)(H,21,22);6,8H,1-5,7H2
InChIKeyRTROLGOSSUGIAD-UHFFFAOYSA-N
MW472.49 g/mol
LogP1.55
Rot. Bonds8

About 2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine

2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine (PubChem CID 67572708) has the molecular formula C24H28N2O8 and a molecular weight of 472.49 g/mol. Its IUPAC name is 2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine.

Molecular Properties

Compound Name2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine
PubChem CID67572708
Molecular FormulaC24H28N2O8
Molecular Weight472.49 g/mol
Exact Mass472.18
IUPAC Name2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine
SMILESNCC1CCCNC1.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C6H14N2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;7-4-6-2-1-3-8-5-6/h1-10,13-14H,(H,19,20)(H,21,22);6,8H,1-5,7H2
InChIKeyRTROLGOSSUGIAD-UHFFFAOYSA-N
XLogP1.55
TPSA165.25 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 51.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

3-[N-(methylethyl)carbamoyl]-2,3-diphenylcarbonyloxypropanoic acid
CID 2787253
4-Piperidinol, 2,5-dimethyl-1-(2-(dimethylamino)ethyl)-, benzoate, ditartrate, (D)-
CID 3039910
4-Piperidinol, 1-(2-(diethylamino)ethyl)-2,5-dimethyl-, benzoate, ditartrate, (D)-
CID 3039916
4-Piperidinol, 2,5-dimethyl-1-(3-(dimethylamino)propyl)-, benzoate, ditartrate, dihydrate, (D)-
CID 3039922
4-Piperidinol, 1-(3-(diethylamino)propyl)-2,5-dimethyl-, benzoate, ditartrate, hydrate, (D)-
CID 3039928
(2S,3S)-2,3-dibenzoyloxy-4-[(3R,4R)-4-fluoropyrrolidin-3-yl]oxy-4-oxobutanoic acid
CID 134330792
(R,R)-(-)-O,O'-Dibenzoyltartaric acid mono(N-methylamide)
CID 139063761
Triethylammonium (2R,3R)-2,3-bis(benzoyloxy)-3-carboxypropanoate
CID 139083245
dimethyl-[(2S)-1-oxo-1-phenylpropan-2-yl]azanium;(2S,3S)-4-hydroxy-2,3-bis[(4-methylbenzoyl)oxy]-4-oxobutanoate
CID 139192229
(2S)-2-amino-5-cyclopropyl-4,4-difluoropentanoic acid;(2R,3R)-2,3-dibenzoyloxybutanedioic acid
CID 87055725
rac Fenfluramine Di-O-benzoyl-L-tartaric Acid
CID 131668136
2,3-Dibenzoyloxybutanedioic acid;2-(dimethylamino)-1-phenylethanol
CID 299819

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine?
The IUPAC name of 2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine (CID 67572708) is 2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine.
What is the SMILES notation for 2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine?
The canonical SMILES for 2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine is NCC1CCCNC1.O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine?
The InChIKey is RTROLGOSSUGIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O8.C6H14N2/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12;7-4-6-2-1-3-8-5-6/h1-10,13-14H,(H,19,20)(H,21,22);6,8H,1-5,7H2.
What are the key properties of 2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine?
2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine has a molecular weight of 472.49 g/mol, XLogP of 1.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyloxybutanedioic acid;piperidin-3-ylmethanamine is sourced from PubChem (CID 67572708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).