methyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

C17H29NO5 — CID 134950648

IUPACmethyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)[C@@H](CC(C)(C)C)C1
InChIInChI=1S/C17H29NO5/c1-6-23-15(20)10-14(19)12-7-8-18(16(21)22-5)13(9-12)11-17(2,3)4/h12-13H,6-11H2,1-5H3/t12-,13+/m0/s1
InChIKeyVNVPCWCTKQZGKH-QWHCGFSZSA-N
MW327.42 g/mol
LogP2.79
Rot. Bonds5

About methyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate

methyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (PubChem CID 134950648) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is methyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
PubChem CID134950648
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Namemethyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)[C@@H](CC(C)(C)C)C1
InChIInChI=1S/C17H29NO5/c1-6-23-15(20)10-14(19)12-7-8-18(16(21)22-5)13(9-12)11-17(2,3)4/h12-13H,6-11H2,1-5H3/t12-,13+/m0/s1
InChIKeyVNVPCWCTKQZGKH-QWHCGFSZSA-N
XLogP2.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.79
H-Bond Donors ≤ 50
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 methyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The IUPAC name of methyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate (CID 134950648) is methyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate.
What is the SMILES notation for methyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The canonical SMILES for methyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is CCOC(=O)CC(=O)[C@H]1CCN(C(=O)OC)[C@@H](CC(C)(C)C)C1.
What is the InChIKey of methyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
The InChIKey is VNVPCWCTKQZGKH-QWHCGFSZSA-N. The full InChI is InChI=1S/C17H29NO5/c1-6-23-15(20)10-14(19)12-7-8-18(16(21)22-5)13(9-12)11-17(2,3)4/h12-13H,6-11H2,1-5H3/t12-,13+/m0/s1.
What are the key properties of methyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate?
methyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate has a molecular weight of 327.42 g/mol, XLogP of 2.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S)-2-(2,2-dimethylpropyl)-4-(3-ethoxy-3-oxopropanoyl)piperidine-1-carboxylate is sourced from PubChem (CID 134950648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).