tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate

C24H32N2O5 — CID 87498695

IUPACtert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
SMILESCOc1cnc2cccc([C@@H](O)CC[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C=O)c2c1
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(29)26-11-10-16(17(14-26)15-27)8-9-22(28)19-6-5-7-21-20(19)12-18(30-4)13-25-21/h5-7,12-13,15-17,22,28H,8-11,14H2,1-4H3/t16-,17-,22+/m1/s1
InChIKeyMRZXFEBBBHJLEB-YVHKJVDXSA-N
MW428.53 g/mol
LogP4.13
Rot. Bonds6

About tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate

tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate (PubChem CID 87498695) has the molecular formula C24H32N2O5 and a molecular weight of 428.53 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
PubChem CID87498695
Molecular FormulaC24H32N2O5
Molecular Weight428.53 g/mol
Exact Mass428.23
IUPAC Nametert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
SMILESCOc1cnc2cccc([C@@H](O)CC[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C=O)c2c1
InChIInChI=1S/C24H32N2O5/c1-24(2,3)31-23(29)26-11-10-16(17(14-26)15-27)8-9-22(28)19-6-5-7-21-20(19)12-18(30-4)13-25-21/h5-7,12-13,15-17,22,28H,8-11,14H2,1-4H3/t16-,17-,22+/m1/s1
InChIKeyMRZXFEBBBHJLEB-YVHKJVDXSA-N
XLogP4.13
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.53
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (3R,4S)-3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-4-[(2R,3R)-2,3-dihydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate
CID 68565976
tert-butyl (3R,4R)-3-(2-hydroxyethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-1-carboxylate
CID 69353248
tert-butyl (3R,4R)-3-[(1R)-1,2-dihydroxyethyl]-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-hydroxypropyl]piperidine-1-carboxylate
CID 71052996
tert-butyl (3R,4R)-3-ethenyl-4-[3-(3-fluoro-6-methoxyquinolin-4-yl)-3-oxopropyl]piperidine-1-carboxylate
CID 69345737
[(3R,4R)-4-[3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]-1-(2-phenylsulfanylethyl)piperidin-3-yl] hydrogen carbonate
CID 68567832
tert-butyl (3R,4R)-3-(2,2-dimethyl-1,3-dioxol-4-yl)-4-[3-(3-methoxyquinolin-5-yl)prop-2-enyl]piperidine-1-carboxylate
CID 141248515
methyl (3R,4R)-1-(1-benzofuran-2-ylmethyl)-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-3-carboxylate
CID 69408518
(1R)-1-(3-methoxyquinolin-5-yl)ethane-1,2-diol
CID 141137953
(3S)-4-[2-(9-methoxy-2,3-dihydro-[1,4]oxazino[2,3-c]quinolin-1-yl)ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 143875852
tert-butyl 3-(quinoxalin-2-yloxymethyl)pyrrolidine-1-carboxylate
CID 71630298
(1S)-3-[(3R,4S)-3-ethenyl-1-methylpiperidin-4-yl]-1-(6-methoxyquinolin-4-yl)propan-1-ol;dihydrochloride
CID 3068235
(3R,4R)-1-(2-tert-butylsulfanylethyl)-4-[3-hydroxy-3-(6-methoxyquinolin-4-yl)propyl]piperidine-3-carboxylic acid
CID 70173522

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate (CID 87498695) is tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate is COc1cnc2cccc([C@@H](O)CC[C@@H]3CCN(C(=O)OC(C)(C)C)C[C@@H]3C=O)c2c1.
What is the InChIKey of tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate?
The InChIKey is MRZXFEBBBHJLEB-YVHKJVDXSA-N. The full InChI is InChI=1S/C24H32N2O5/c1-24(2,3)31-23(29)26-11-10-16(17(14-26)15-27)8-9-22(28)19-6-5-7-21-20(19)12-18(30-4)13-25-21/h5-7,12-13,15-17,22,28H,8-11,14H2,1-4H3/t16-,17-,22+/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate?
tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate has a molecular weight of 428.53 g/mol, XLogP of 4.13, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-formyl-4-[(3S)-3-hydroxy-3-(3-methoxyquinolin-5-yl)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 87498695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).