tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate

C28H38N2O5S — CID 137361447

IUPACtert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)CN(CC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(C=O)cc1
InChIInChI=1S/C28H38N2O5S/c1-22(2)19-30(36(33,34)25-13-11-23(20-31)12-14-25)21-28(24-9-7-6-8-10-24)15-17-29(18-16-28)26(32)35-27(3,4)5/h6-14,20,22H,15-19,21H2,1-5H3
InChIKeyMPTZLCHVDYRMEE-UHFFFAOYSA-N
MW514.69 g/mol
LogP5.11
Rot. Bonds8

About tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate

tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate (PubChem CID 137361447) has the molecular formula C28H38N2O5S and a molecular weight of 514.69 g/mol. Its IUPAC name is tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
PubChem CID137361447
Molecular FormulaC28H38N2O5S
Molecular Weight514.69 g/mol
Exact Mass514.25
IUPAC Nametert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate
SMILESCC(C)CN(CC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(C=O)cc1
InChIInChI=1S/C28H38N2O5S/c1-22(2)19-30(36(33,34)25-13-11-23(20-31)12-14-25)21-28(24-9-7-6-8-10-24)15-17-29(18-16-28)26(32)35-27(3,4)5/h6-14,20,22H,15-19,21H2,1-5H3
InChIKeyMPTZLCHVDYRMEE-UHFFFAOYSA-N
XLogP5.11
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.69
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-formylphenyl)-4-isocyanopiperidine-1-carboxylate
CID 140729112
2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidin-3-yl]acetic acid
CID 42544072
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
tert-butyl 3-(2-methylsulfonyloxyethyl)-3-phenylpyrrolidine-1-carboxylate
CID 18464415
tert-butyl 4-[(2-oxo-4-sulfamoylpyrrolidin-1-yl)methyl]-4-phenylpiperidine-1-carboxylate
CID 168716791
tert-butyl 4-ethenyl-4-phenylpiperidine-1-carboxylate
CID 25133272
tert-butyl 4-(dimethylcarbamoyl)-4-phenylpiperidine-1-carboxylate
CID 158985906
(2R)-4-methyl-2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-4-carbonyl]amino]pentanoic acid
CID 7679862
tert-butyl 4-hydroxy-4-[3-(4-methylphenyl)sulfonyloxy-1-phenylpropyl]piperidine-1-carboxylate
CID 18794750
tert-butyl 4-(1-amino-2-oxopropyl)-4-phenylpiperidine-1-carboxylate
CID 66863325
tert-butyl 4-(hydroxymethyl)-4-(4-methylsulfanylphenyl)piperidine-1-carboxylate
CID 101043762
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate (CID 137361447) is tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate is CC(C)CN(CC1(c2ccccc2)CCN(C(=O)OC(C)(C)C)CC1)S(=O)(=O)c1ccc(C=O)cc1.
What is the InChIKey of tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate?
The InChIKey is MPTZLCHVDYRMEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N2O5S/c1-22(2)19-30(36(33,34)25-13-11-23(20-31)12-14-25)21-28(24-9-7-6-8-10-24)15-17-29(18-16-28)26(32)35-27(3,4)5/h6-14,20,22H,15-19,21H2,1-5H3.
What are the key properties of tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate?
tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate has a molecular weight of 514.69 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(4-formylphenyl)sulfonyl-(2-methylpropyl)amino]methyl]-4-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 137361447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).