tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate

C25H38N2O7 — CID 118294821

IUPACtert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(N(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H38N2O7/c1-24(2,3)33-22(29)26-13-11-17(12-14-26)16-27(23(30)34-25(4,5)6)18-9-10-19(21(28)32-8)20(15-18)31-7/h9-10,15,17H,11-14,16H2,1-8H3
InChIKeyGSWVTPPATFZFCP-UHFFFAOYSA-N
MW478.59 g/mol
LogP4.87
Rot. Bonds5

About tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate

tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate (PubChem CID 118294821) has the molecular formula C25H38N2O7 and a molecular weight of 478.59 g/mol. Its IUPAC name is tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate
PubChem CID118294821
Molecular FormulaC25H38N2O7
Molecular Weight478.59 g/mol
Exact Mass478.27
IUPAC Nametert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate
SMILESCOC(=O)c1ccc(N(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)OC(C)(C)C)cc1OC
InChIInChI=1S/C25H38N2O7/c1-24(2,3)33-22(29)26-13-11-17(12-14-26)16-27(23(30)34-25(4,5)6)18-9-10-19(21(28)32-8)20(15-18)31-7/h9-10,15,17H,11-14,16H2,1-8H3
InChIKeyGSWVTPPATFZFCP-UHFFFAOYSA-N
XLogP4.87
TPSA94.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-[[4-(2-cyanoacetyl)-3-methoxy-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate
CID 118294893
2-methoxy-4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methoxy]benzoic acid
CID 22914678
tert-butyl 3-fluoro-4-(3-methoxy-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 118294750
tert-butyl 4-(5-hydroxy-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68532897
tert-butyl 4-[[4-(dimethylamino)phenyl]methyl]piperidine-1-carboxylate
CID 139989102
tert-butyl 4-(5-ethylsulfonyl-2-methoxycarbonylphenoxy)piperidine-1-carboxylate
CID 68984474
tert-butyl 4-[(4-chloro-N-propanoylanilino)methyl]piperidine-1-carboxylate
CID 68509585
tert-butyl 4-[(N,4-dimethylanilino)methyl]piperidine-1-carboxylate;ethane
CID 156860747
tert-butyl 4-(4-methoxy-2-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 11279519
methyl 4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methyl]pyridine-2-carboxylate
CID 164602310
tert-butyl 4-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]piperidine-1-carboxylate
CID 39966282
tert-butyl 4-[(4-chlorophenyl)-(cyclopropylmethyl)carbamoyl]piperidine-1-carboxylate
CID 118602708

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate (CID 118294821) is tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate is COC(=O)c1ccc(N(CC2CCN(C(=O)OC(C)(C)C)CC2)C(=O)OC(C)(C)C)cc1OC.
What is the InChIKey of tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate?
The InChIKey is GSWVTPPATFZFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O7/c1-24(2,3)33-22(29)26-13-11-17(12-14-26)16-27(23(30)34-25(4,5)6)18-9-10-19(21(28)32-8)20(15-18)31-7/h9-10,15,17H,11-14,16H2,1-8H3.
What are the key properties of tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate?
tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate has a molecular weight of 478.59 g/mol, XLogP of 4.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-methoxy-4-methoxycarbonyl-N-[(2-methylpropan-2-yl)oxycarbonyl]anilino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 118294821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).