tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate

C18H25NO3 — CID 130199926

IUPACtert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1C=O
InChIInChI=1S/C18H25NO3/c1-13-11-15(5-6-16(13)12-20)14-7-9-19(10-8-14)17(21)22-18(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyFGHPAYDMTIGWGV-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.92
Rot. Bonds2

About tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate

tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate (PubChem CID 130199926) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
PubChem CID130199926
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Nametert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate
SMILESCc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1C=O
InChIInChI=1S/C18H25NO3/c1-13-11-15(5-6-16(13)12-20)14-7-9-19(10-8-14)17(21)22-18(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3
InChIKeyFGHPAYDMTIGWGV-UHFFFAOYSA-N
XLogP3.92
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]benzoic acid
CID 134159389
tert-butyl 4-(4-isocyano-3-methylphenyl)piperidine-1-carboxylate
CID 58559209
tert-butyl 4-(3-fluoro-4-hydroxyphenyl)piperidine-1-carboxylate
CID 135194075
tert-butyl 4-(2-methyl-4-oxo-3H-quinazolin-6-yl)piperidine-1-carboxylate
CID 166066269
tert-butyl 4-(4-chloro-3-fluorophenyl)piperidine-1-carboxylate
CID 69229226
tert-butyl 4-(6-cyclopropyl-1H-benzimidazol-2-yl)piperidine-1-carboxylate
CID 58548451
tert-butyl 4-[4-(4-methylphenoxy)phenyl]piperidine-1-carboxylate
CID 90737093
tert-butyl 4-[4-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-3-methylphenyl]piperidine-1-carboxylate
CID 140797281
tert-butyl 3-(4-methoxy-3,5-dimethylphenyl)pyrrolidine-1-carboxylate
CID 169498563
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(1-methylindol-6-yl)piperidine-1-carboxylate
CID 177057091
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate (CID 130199926) is tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate is Cc1cc(C2CCN(C(=O)OC(C)(C)C)CC2)ccc1C=O.
What is the InChIKey of tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate?
The InChIKey is FGHPAYDMTIGWGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-11-15(5-6-16(13)12-20)14-7-9-19(10-8-14)17(21)22-18(2,3)4/h5-6,11-12,14H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate?
tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-formyl-3-methylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 130199926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).