3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

C22H31NO4 — CID 15516000

IUPAC3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccccc1
InChIInChI=1S/C22H31NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3/t18-/m0/s1
InChIKeyLZMJPLNFPWMYJE-SFHVURJKSA-N
MW373.49 g/mol
LogP3.55
Rot. Bonds8

About 3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate

3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (PubChem CID 15516000) has the molecular formula C22H31NO4 and a molecular weight of 373.49 g/mol. Its IUPAC name is 3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.

Molecular Properties

Compound Name3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
PubChem CID15516000
Molecular FormulaC22H31NO4
Molecular Weight373.49 g/mol
Exact Mass373.23
IUPAC Name3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccccc1
InChIInChI=1S/C22H31NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3/t18-/m0/s1
InChIKeyLZMJPLNFPWMYJE-SFHVURJKSA-N
XLogP3.55
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.49
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The IUPAC name of 3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate (CID 15516000) is 3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate.
What is the SMILES notation for 3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The canonical SMILES for 3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is CCC(C)(C)C(=O)C(=O)N1CCCC[C@H]1C(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
The InChIKey is LZMJPLNFPWMYJE-SFHVURJKSA-N. The full InChI is InChI=1S/C22H31NO4/c1-4-22(2,3)19(24)20(25)23-15-9-8-14-18(23)21(26)27-16-10-13-17-11-6-5-7-12-17/h5-7,11-12,18H,4,8-10,13-16H2,1-3H3/t18-/m0/s1.
What are the key properties of 3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate?
3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate has a molecular weight of 373.49 g/mol, XLogP of 3.55, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate is sourced from PubChem (CID 15516000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).