tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate

C32H49N3O7 — CID 171081379

IUPACtert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(OCc2ccccc2)nc1.COCCCOC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H22N2O3.C14H27NO4/c1-18(2,3)23-17(21)20-12-15-9-10-16(19-11-15)22-13-14-7-5-4-6-8-14;1-14(2,3)19-13(16)15-8-6-12(7-9-15)18-11-5-10-17-4/h4-11H,12-13H2,1-3H3,(H,20,21);12H,5-11H2,1-4H3
InChIKeyGTBJUPRKRKJXQG-UHFFFAOYSA-N
MW587.76 g/mol
LogP6.12
Rot. Bonds10

About tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate

tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate (PubChem CID 171081379) has the molecular formula C32H49N3O7 and a molecular weight of 587.76 g/mol. Its IUPAC name is tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate
PubChem CID171081379
Molecular FormulaC32H49N3O7
Molecular Weight587.76 g/mol
Exact Mass587.36
IUPAC Nametert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(OCc2ccccc2)nc1.COCCCOC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H22N2O3.C14H27NO4/c1-18(2,3)23-17(21)20-12-15-9-10-16(19-11-15)22-13-14-7-5-4-6-8-14;1-14(2,3)19-13(16)15-8-6-12(7-9-15)18-11-5-10-17-4/h4-11H,12-13H2,1-3H3,(H,20,21);12H,5-11H2,1-4H3
InChIKeyGTBJUPRKRKJXQG-UHFFFAOYSA-N
XLogP6.12
TPSA108.45 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.76
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate with MolForge

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Related Compounds

tert-butyl 4-[4-(4-phenylmethoxybutoxy)butoxy]piperidine-1-carboxylate
CID 134492988
tert-butyl 4-(6-methoxyhexoxy)piperidine-1-carboxylate
CID 22492952
tert-butyl (3R,4R)-3-hydroxy-4-(6-phenylmethoxy-3-pyridinyl)piperidine-1-carboxylate
CID 58298357
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
tert-butyl (3S)-3-[(5-phenylmethoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylate
CID 134579999
tert-butyl 4-[5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]piperazine-1-carboxylate
CID 102546803
N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-phenylpyrrolidine-1-carboxamide
CID 51128774
tert-butyl 4-[2-[2-[2-[2-[2-[2-[2-(3-phenylmethoxyphenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]piperidine-1-carboxylate
CID 171082302
tert-butyl 4-[(3-phenylmethoxyphenyl)methoxy]piperidine-1-carboxylate
CID 171082503
tert-butyl 4-(2-phenylmethoxyphenoxy)piperidine-1-carboxylate
CID 67313124
tert-butyl 4-[(5-ethyl-2-pyridinyl)oxy]piperidine-1-carboxylate
CID 134497281
tert-butyl 4-[(3-methoxy-4-phenylmethoxyphenyl)methylcarbamoyl]piperidine-1-carboxylate
CID 66587122

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate?
The IUPAC name of tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate (CID 171081379) is tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate.
What is the SMILES notation for tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate?
The canonical SMILES for tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(OCc2ccccc2)nc1.COCCCOC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate?
The InChIKey is GTBJUPRKRKJXQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3.C14H27NO4/c1-18(2,3)23-17(21)20-12-15-9-10-16(19-11-15)22-13-14-7-5-4-6-8-14;1-14(2,3)19-13(16)15-8-6-12(7-9-15)18-11-5-10-17-4/h4-11H,12-13H2,1-3H3,(H,20,21);12H,5-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate?
tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate has a molecular weight of 587.76 g/mol, XLogP of 6.12, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methoxypropoxy)piperidine-1-carboxylate;tert-butyl N-[(6-phenylmethoxy-3-pyridinyl)methyl]carbamate is sourced from PubChem (CID 171081379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).