1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate

C29H42N2O7 — CID 177321226

IUPAC1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(CCCC2(C)CCN(C(=O)OCc3ccccc3)CC2)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C29H42N2O7/c1-27(2,3)38-26(35)31-17-12-23(32)29(21-31,24(33)36-5)14-9-13-28(4)15-18-30(19-16-28)25(34)37-20-22-10-7-6-8-11-22/h6-8,10-11H,9,12-21H2,1-5H3
InChIKeyXMVOJUCZUVSFFV-UHFFFAOYSA-N
MW530.66 g/mol
LogP4.96
Rot. Bonds7

About 1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate (PubChem CID 177321226) has the molecular formula C29H42N2O7 and a molecular weight of 530.66 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate
PubChem CID177321226
Molecular FormulaC29H42N2O7
Molecular Weight530.66 g/mol
Exact Mass530.30
IUPAC Name1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1(CCCC2(C)CCN(C(=O)OCc3ccccc3)CC2)CN(C(=O)OC(C)(C)C)CCC1=O
InChIInChI=1S/C29H42N2O7/c1-27(2,3)38-26(35)31-17-12-23(32)29(21-31,24(33)36-5)14-9-13-28(4)15-18-30(19-16-28)25(34)37-20-22-10-7-6-8-11-22/h6-8,10-11H,9,12-21H2,1-5H3
InChIKeyXMVOJUCZUVSFFV-UHFFFAOYSA-N
XLogP4.96
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.66
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O-methyl 4-oxo-3-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)propyl]piperidine-1,3-dicarboxylate
CID 177321318
1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate
CID 92982971
ditert-butyl 4-benzyl-5-oxoazepane-1,4-dicarboxylate
CID 134942076
1-O-benzyl 3-O-methyl (3S)-3-methylpyrrolidine-1,3-dicarboxylate
CID 97294876
9-O-benzyl 2-O-tert-butyl (5R)-2,6,9-triazaspiro[4.5]decane-2,9-dicarboxylate
CID 97111040
1-O-tert-butyl 4-O-methyl 4-(phenylmethoxycarbonylaminomethyl)piperidine-1,4-dicarboxylate
CID 68992342
3-O-butyl 1-O-tert-butyl 3-benzyl-4-oxopiperidine-1,3-dicarboxylate
CID 69363257
benzyl 3,3-dimethyl-4-oxopiperidine-1-carboxylate
CID 22278861
1-O-benzyl 3-O-methyl 3-methoxypyrrolidine-1,3-dicarboxylate
CID 58371984
1-O-tert-butyl 3-O-methyl 3-(phenylmethoxymethyl)pyrrolidine-1,3-dicarboxylate
CID 135322814
benzyl 4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 19691286
(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate (CID 177321226) is 1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate is COC(=O)C1(CCCC2(C)CCN(C(=O)OCc3ccccc3)CC2)CN(C(=O)OC(C)(C)C)CCC1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate?
The InChIKey is XMVOJUCZUVSFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H42N2O7/c1-27(2,3)38-26(35)31-17-12-23(32)29(21-31,24(33)36-5)14-9-13-28(4)15-18-30(19-16-28)25(34)37-20-22-10-7-6-8-11-22/h6-8,10-11H,9,12-21H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate has a molecular weight of 530.66 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl 3-[3-(4-methyl-1-phenylmethoxycarbonylpiperidin-4-yl)propyl]-4-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 177321226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).