1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate

C29H36O6 — CID 139755556

IUPAC1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate
SMILESCC(C)(C)OC(=O)C(C(=O)OCc1ccccc1)[C@@H](CC1CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H36O6/c1-29(2,3)35-28(32)25(27(31)34-20-23-16-8-5-9-17-23)24(18-21-12-10-11-13-21)26(30)33-19-22-14-6-4-7-15-22/h4-9,14-17,21,24-25H,10-13,18-20H2,1-3H3/t24-,25?/m1/s1
InChIKeyIPCWVILTNLSWLE-IKOFQBKESA-N
MW480.60 g/mol
LogP5.63
Rot. Bonds10

About 1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate

1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate (PubChem CID 139755556) has the molecular formula C29H36O6 and a molecular weight of 480.60 g/mol. Its IUPAC name is 1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate.

Molecular Properties

Compound Name1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate
PubChem CID139755556
Molecular FormulaC29H36O6
Molecular Weight480.60 g/mol
Exact Mass480.25
IUPAC Name1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate
SMILESCC(C)(C)OC(=O)C(C(=O)OCc1ccccc1)[C@@H](CC1CCCC1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H36O6/c1-29(2,3)35-28(32)25(27(31)34-20-23-16-8-5-9-17-23)24(18-21-12-10-11-13-21)26(30)33-19-22-14-6-4-7-15-22/h4-9,14-17,21,24-25H,10-13,18-20H2,1-3H3/t24-,25?/m1/s1
InChIKeyIPCWVILTNLSWLE-IKOFQBKESA-N
XLogP5.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.60
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate with MolForge

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Launch Full Analysis

Related Compounds

benzyl (2S)-3-cyclohexyl-2-[[(2R)-3-cyclohexyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoate
CID 59709687
benzyl (2S)-5-amino-2-(cyclohexylmethyl)-3-hydroxypent-4-enoate
CID 70043914
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
tert-butyl (2S,3R)-3-[benzyl-[(1R)-1-phenylethyl]amino]-4-cyclohexyl-2-methylbutanoate
CID 11812406
3-(cyclopentylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 20752878
4-O-benzyl 1-O-tert-butyl 2-amino-3-hydroxybutanedioate
CID 167202522
tert-butyl N-(4-amino-1-cyclobutyl-4-oxo-3-phenylmethoxybutan-2-yl)carbamate
CID 152816410
(3S)-3-(cyclohexylmethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 59364557
benzyl 4-[2-hydroxy-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propyl]piperidine-1-carboxylate
CID 177321170
benzyl N-[(2R)-3-cyclopropyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamate
CID 59199757
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
tert-butyl N-[(2S)-3-cyclohexyl-2-(dibenzylamino)propyl]-N-methylcarbamate
CID 141276838

Frequently Asked Questions

What is the IUPAC name of 1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate?
The IUPAC name of 1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate (CID 139755556) is 1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate.
What is the SMILES notation for 1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate?
The canonical SMILES for 1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate is CC(C)(C)OC(=O)C(C(=O)OCc1ccccc1)[C@@H](CC1CCCC1)C(=O)OCc1ccccc1.
What is the InChIKey of 1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate?
The InChIKey is IPCWVILTNLSWLE-IKOFQBKESA-N. The full InChI is InChI=1S/C29H36O6/c1-29(2,3)35-28(32)25(27(31)34-20-23-16-8-5-9-17-23)24(18-21-12-10-11-13-21)26(30)33-19-22-14-6-4-7-15-22/h4-9,14-17,21,24-25H,10-13,18-20H2,1-3H3/t24-,25?/m1/s1.
What are the key properties of 1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate?
1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate has a molecular weight of 480.60 g/mol, XLogP of 5.63, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O,2-O-dibenzyl 1-O-tert-butyl (2R)-3-cyclopentylpropane-1,1,2-tricarboxylate is sourced from PubChem (CID 139755556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).