tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene

C23H36N2O4 — CID 144898884

IUPACtert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene
SMILESCC(C)(C)OC(=O)N1CCCC1C1CCN(C=O)CC1.COCc1ccccc1
InChIInChI=1S/C15H26N2O3.C8H10O/c1-15(2,3)20-14(19)17-8-4-5-13(17)12-6-9-16(11-18)10-7-12;1-9-7-8-5-3-2-4-6-8/h11-13H,4-10H2,1-3H3;2-6H,7H2,1H3
InChIKeyMYBOGMYQCIPXMT-UHFFFAOYSA-N
MW404.55 g/mol
LogP4.09
Rot. Bonds4

About tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene

tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene (PubChem CID 144898884) has the molecular formula C23H36N2O4 and a molecular weight of 404.55 g/mol. Its IUPAC name is tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene.

Molecular Properties

Compound Nametert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene
PubChem CID144898884
Molecular FormulaC23H36N2O4
Molecular Weight404.55 g/mol
Exact Mass404.27
IUPAC Nametert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene
SMILESCC(C)(C)OC(=O)N1CCCC1C1CCN(C=O)CC1.COCc1ccccc1
InChIInChI=1S/C15H26N2O3.C8H10O/c1-15(2,3)20-14(19)17-8-4-5-13(17)12-6-9-16(11-18)10-7-12;1-9-7-8-5-3-2-4-6-8/h11-13H,4-10H2,1-3H3;2-6H,7H2,1H3
InChIKeyMYBOGMYQCIPXMT-UHFFFAOYSA-N
XLogP4.09
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-phenylmethoxy-2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridine-1-carboxylate
CID 58739361
benzyl (3S)-3-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-5-oxo-1,2-oxazolidine-2-carboxylate
CID 139047533
tert-butyl 2-[(E)-2-methyl-3-oxo-3-phenylmethoxyprop-1-enyl]pyrrolidine-1-carboxylate
CID 87793968
tert-butyl (3aR,7aR)-5-benzyl-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridine-1-carboxylate
CID 124563064
tert-butyl 2-(4-aminocyclohexyl)pyrrolidine-1-carboxylate
CID 91798850
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl 2-(2-methyl-1-oxopropan-2-yl)pyrrolidine-1-carboxylate
CID 135014037
tert-butyl (5aR,9aR)-2,3,4,5,5a,6,7,8,9,9a-decahydrobenzo[b]azepine-1-carboxylate
CID 178143547
tert-butyl (2S)-2-(phenylmethoxycarbamoyl)pyrrolidine-1-carboxylate
CID 23258205
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl 2-(phenylmethoxymethyl)azetidine-1-carboxylate
CID 22001466
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene?
The IUPAC name of tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene (CID 144898884) is tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene.
What is the SMILES notation for tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene?
The canonical SMILES for tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene is CC(C)(C)OC(=O)N1CCCC1C1CCN(C=O)CC1.COCc1ccccc1.
What is the InChIKey of tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene?
The InChIKey is MYBOGMYQCIPXMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3.C8H10O/c1-15(2,3)20-14(19)17-8-4-5-13(17)12-6-9-16(11-18)10-7-12;1-9-7-8-5-3-2-4-6-8/h11-13H,4-10H2,1-3H3;2-6H,7H2,1H3.
What are the key properties of tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene?
tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene has a molecular weight of 404.55 g/mol, XLogP of 4.09, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-formylpiperidin-4-yl)pyrrolidine-1-carboxylate;methoxymethylbenzene is sourced from PubChem (CID 144898884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).