tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane

C32H56N2O4 — CID 143559733

IUPACtert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane
SMILESCC.CC.CCC(CC)C(=O)N(C)CCCC1CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2ccccc21
InChIInChI=1S/C28H44N2O4.2C2H6/c1-7-21(8-2)25(31)29(6)17-11-12-22-20-28(33-24-14-10-9-13-23(22)24)15-18-30(19-16-28)26(32)34-27(3,4)5;2*1-2/h9-10,13-14,21-22H,7-8,11-12,15-20H2,1-6H3;2*1-2H3
InChIKeyFSBJVTIBIPUGJH-UHFFFAOYSA-N
MW532.81 g/mol
LogP8.05
Rot. Bonds7

About tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane

tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane (PubChem CID 143559733) has the molecular formula C32H56N2O4 and a molecular weight of 532.81 g/mol. Its IUPAC name is tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane
PubChem CID143559733
Molecular FormulaC32H56N2O4
Molecular Weight532.81 g/mol
Exact Mass532.42
IUPAC Nametert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane
SMILESCC.CC.CCC(CC)C(=O)N(C)CCCC1CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2ccccc21
InChIInChI=1S/C28H44N2O4.2C2H6/c1-7-21(8-2)25(31)29(6)17-11-12-22-20-28(33-24-14-10-9-13-23(22)24)15-18-30(19-16-28)26(32)34-27(3,4)5;2*1-2/h9-10,13-14,21-22H,7-8,11-12,15-20H2,1-6H3;2*1-2H3
InChIKeyFSBJVTIBIPUGJH-UHFFFAOYSA-N
XLogP8.05
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 86334777
tert-butyl 4-(2-hydroxypropylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 167859998
ethyl (4S)-4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 142509556
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
tert-butyl (2R,4R)-4-[[(2S)-2-hydroxy-2-(4-methylphenyl)ethyl]amino]spiro[3,4-dihydrochromene-2,3'-pyrrolidine]-1'-carboxylate
CID 97253984
tert-butyl 7-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 67122794
N-cyclopropyl-2-[1'-(2-methoxyacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131661571
tert-butyl 4-(oxomethylidene)spiro[3H-chromene-2,4'-piperidine]-1'-carboxylate
CID 141448698
N,N-diethyl-2-[(4S)-1'-(2-methoxyacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376617
2-[1'-(2-ethylbutanoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N-pyridin-3-ylacetamide;2,2,2-trifluoroacetic acid
CID 155844243
2-[(4S)-1'-ethylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide
CID 97376317
(4R)-N-cyclopentyl-4-[2-(cyclopropylamino)-2-oxoethyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxamide
CID 97401154

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane?
The IUPAC name of tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane (CID 143559733) is tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane is CC.CC.CCC(CC)C(=O)N(C)CCCC1CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2ccccc21.
What is the InChIKey of tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane?
The InChIKey is FSBJVTIBIPUGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44N2O4.2C2H6/c1-7-21(8-2)25(31)29(6)17-11-12-22-20-28(33-24-14-10-9-13-23(22)24)15-18-30(19-16-28)26(32)34-27(3,4)5;2*1-2/h9-10,13-14,21-22H,7-8,11-12,15-20H2,1-6H3;2*1-2H3.
What are the key properties of tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane?
tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane has a molecular weight of 532.81 g/mol, XLogP of 8.05, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane is sourced from PubChem (CID 143559733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).