(2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol

C36H44N2O11 — CID 164977520

IUPAC(2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol
SMILESCC(C)O.COC(=O)N[C@H]1CN(Cc2ccccc2)CC[C@H]1C.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C15H22N2O2.C3H8O/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;1-12-8-9-17(10-13-6-4-3-5-7-13)11-14(12)16-15(18)19-2;1-3(2)4/h1-10,13-14H,(H,19,20)(H,21,22);3-7,12,14H,8-11H2,1-2H3,(H,16,18);3-4H,1-2H3/t13-,14-;12-,14+;/m11./s1
InChIKeyDZPLXJRZGZKAJK-RHDJCNDMSA-N
MW680.75 g/mol
LogP4.25
Rot. Bonds10

About (2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol

(2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol (PubChem CID 164977520) has the molecular formula C36H44N2O11 and a molecular weight of 680.75 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol
PubChem CID164977520
Molecular FormulaC36H44N2O11
Molecular Weight680.75 g/mol
Exact Mass680.29
IUPAC Name(2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol
SMILESCC(C)O.COC(=O)N[C@H]1CN(Cc2ccccc2)CC[C@H]1C.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8.C15H22N2O2.C3H8O/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;1-12-8-9-17(10-13-6-4-3-5-7-13)11-14(12)16-15(18)19-2;1-3(2)4/h1-10,13-14H,(H,19,20)(H,21,22);3-7,12,14H,8-11H2,1-2H3,(H,16,18);3-4H,1-2H3/t13-,14-;12-,14+;/m11./s1
InChIKeyDZPLXJRZGZKAJK-RHDJCNDMSA-N
XLogP4.25
TPSA189.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500680.75
LogP ≤ 54.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

methyl N-[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamate;hydrochloride
CID 56832345
[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]carbamic acid
CID 137369868
(3S,4S)-1-benzyl-N,4-dimethylpiperidin-3-amine;2,3-dihydroxybutanedioic acid
CID 175597932
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
[(2R,3S)-1,4-bis[[(3S,4S)-1-benzyl-4-methylpiperidin-3-yl]-methylamino]-3-hydroxy-1,4-dioxobutan-2-yl] 4-methylbenzoate
CID 163197566
(3R)-1-benzyl-3-methylpiperidin-4-one;2,3-bis[(4-methylbenzoyl)oxy]butanedioic acid
CID 170172706
bis((3R,4R)-1-benzyl-N,4-dimethylpiperidin-3-amine);(2S,3R)-3-hydroxy-2-(4-methylbenzoyl)-2-(4-methylbenzoyl)oxybutanedioic acid
CID 67295181
N-[1-benzyl-4-(hydroxymethyl)piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 110000354
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(3S,4S)-1-benzyl-4-(2-hydroxyethyl)piperidin-3-yl]carbamate
CID 86587101
tert-butyl N-[(3R,4R)-1-benzyl-4-(2-fluoroethyl)piperidin-3-yl]carbamate
CID 20599298

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol?
The IUPAC name of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol (CID 164977520) is (2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol?
The canonical SMILES for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol is CC(C)O.COC(=O)N[C@H]1CN(Cc2ccccc2)CC[C@H]1C.O=C(O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol?
The InChIKey is DZPLXJRZGZKAJK-RHDJCNDMSA-N. The full InChI is InChI=1S/C18H14O8.C15H22N2O2.C3H8O/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;1-12-8-9-17(10-13-6-4-3-5-7-13)11-14(12)16-15(18)19-2;1-3(2)4/h1-10,13-14H,(H,19,20)(H,21,22);3-7,12,14H,8-11H2,1-2H3,(H,16,18);3-4H,1-2H3/t13-,14-;12-,14+;/m11./s1.
What are the key properties of (2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol?
(2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol has a molecular weight of 680.75 g/mol, XLogP of 4.25, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyloxybutanedioic acid;methyl N-[(3R,4R)-1-benzyl-4-methylpiperidin-3-yl]carbamate;propan-2-ol is sourced from PubChem (CID 164977520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).