tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate

C24H36N2O4 — CID 24850749

IUPACtert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate
SMILESCOC(=O)C[C@H](CC1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CNc2ccccc2C1
InChIInChI=1S/C24H36N2O4/c1-24(2,3)30-23(28)26-11-9-17(10-12-26)13-19(15-22(27)29-4)20-14-18-7-5-6-8-21(18)25-16-20/h5-8,17,19-20,25H,9-16H2,1-4H3/t19-,20+/m0/s1
InChIKeyLNYREZFRWFJOJC-VQTJNVASSA-N
MW416.56 g/mol
LogP4.49
Rot. Bonds5

About tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate (PubChem CID 24850749) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate
PubChem CID24850749
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Nametert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate
SMILESCOC(=O)C[C@H](CC1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CNc2ccccc2C1
InChIInChI=1S/C24H36N2O4/c1-24(2,3)30-23(28)26-11-9-17(10-12-26)13-19(15-22(27)29-4)20-14-18-7-5-6-8-21(18)25-16-20/h5-8,17,19-20,25H,9-16H2,1-4H3/t19-,20+/m0/s1
InChIKeyLNYREZFRWFJOJC-VQTJNVASSA-N
XLogP4.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate (CID 24850749) is tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate is COC(=O)C[C@H](CC1CCN(C(=O)OC(C)(C)C)CC1)[C@H]1CNc2ccccc2C1.
What is the InChIKey of tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate?
The InChIKey is LNYREZFRWFJOJC-VQTJNVASSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-24(2,3)30-23(28)26-11-9-17(10-12-26)13-19(15-22(27)29-4)20-14-18-7-5-6-8-21(18)25-16-20/h5-8,17,19-20,25H,9-16H2,1-4H3/t19-,20+/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate has a molecular weight of 416.56 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-4-methoxy-4-oxo-2-[(3S)-1,2,3,4-tetrahydroquinolin-3-yl]butyl]piperidine-1-carboxylate is sourced from PubChem (CID 24850749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).