3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole

C27H32N2O5 — CID 143790450

IUPAC3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)OCc2ccccc2)C1=O.Cc1cccc2cc[nH]c12
InChIInChI=1S/C18H23NO5.C9H9N/c1-18(2,3)24-17(22)19-11-7-10-14(15(19)20)16(21)23-12-13-8-5-4-6-9-13;1-7-3-2-4-8-5-6-10-9(7)8/h4-6,8-9,14H,7,10-12H2,1-3H3;2-6,10H,1H3/t14-;/m1./s1
InChIKeyVDPDNYWQUARRTO-PFEQFJNWSA-N
MW464.56 g/mol
LogP5.38
Rot. Bonds3

About 3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole

3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole (PubChem CID 143790450) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole.

Molecular Properties

Compound Name3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole
PubChem CID143790450
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](C(=O)OCc2ccccc2)C1=O.Cc1cccc2cc[nH]c12
InChIInChI=1S/C18H23NO5.C9H9N/c1-18(2,3)24-17(22)19-11-7-10-14(15(19)20)16(21)23-12-13-8-5-4-6-9-13;1-7-3-2-4-8-5-6-10-9(7)8/h4-6,8-9,14H,7,10-12H2,1-3H3;2-6,10H,1H3/t14-;/m1./s1
InChIKeyVDPDNYWQUARRTO-PFEQFJNWSA-N
XLogP5.38
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole?
The IUPAC name of 3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole (CID 143790450) is 3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole.
What is the SMILES notation for 3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole?
The canonical SMILES for 3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole is CC(C)(C)OC(=O)N1CCC[C@@H](C(=O)OCc2ccccc2)C1=O.Cc1cccc2cc[nH]c12.
What is the InChIKey of 3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole?
The InChIKey is VDPDNYWQUARRTO-PFEQFJNWSA-N. The full InChI is InChI=1S/C18H23NO5.C9H9N/c1-18(2,3)24-17(22)19-11-7-10-14(15(19)20)16(21)23-12-13-8-5-4-6-9-13;1-7-3-2-4-8-5-6-10-9(7)8/h4-6,8-9,14H,7,10-12H2,1-3H3;2-6,10H,1H3/t14-;/m1./s1.
What are the key properties of 3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole?
3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole has a molecular weight of 464.56 g/mol, XLogP of 5.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-tert-butyl (3R)-2-oxopiperidine-1,3-dicarboxylate;7-methyl-1H-indole is sourced from PubChem (CID 143790450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).