tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

C22H31NO5 — CID 86334777

IUPACtert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)C[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2ccccc21
InChIInChI=1S/C22H31NO5/c1-5-26-19(24)14-16-15-22(27-18-9-7-6-8-17(16)18)10-12-23(13-11-22)20(25)28-21(2,3)4/h6-9,16H,5,10-15H2,1-4H3/t16-/m1/s1
InChIKeyKJPMMYFUTMQSKY-MRXNPFEDSA-N
MW389.49 g/mol
LogP4.28
Rot. Bonds3

About tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate

tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (PubChem CID 86334777) has the molecular formula C22H31NO5 and a molecular weight of 389.49 g/mol. Its IUPAC name is tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
PubChem CID86334777
Molecular FormulaC22H31NO5
Molecular Weight389.49 g/mol
Exact Mass389.22
IUPAC Nametert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
SMILESCCOC(=O)C[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2ccccc21
InChIInChI=1S/C22H31NO5/c1-5-26-19(24)14-16-15-22(27-18-9-7-6-8-17(16)18)10-12-23(13-11-22)20(25)28-21(2,3)4/h6-9,16H,5,10-15H2,1-4H3/t16-/m1/s1
InChIKeyKJPMMYFUTMQSKY-MRXNPFEDSA-N
XLogP4.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.49
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (4S)-4-aminospiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 142509556
tert-butyl 4-[3-[2-ethylbutanoyl(methyl)amino]propyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate;ethane
CID 143559733
tert-butyl 4-(2-hydroxypropylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 167859998
tert-butyl (1R)-1-(2-ethoxy-2-oxoethyl)-5-methoxyspiro[1,2-dihydroindene-3,4'-piperidine]-1'-carboxylate
CID 125248067
N,N-diethyl-2-[(4S)-1'-(2-methoxyacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 97376617
N-cyclopropyl-2-[1'-(2-methoxyacetyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131661571
N,N-diethyl-2-[1'-(2-methylbenzoyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131638325
N-methyl-2-[1'-(2-methylfuran-3-carbonyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]acetamide
CID 131662944
tert-butyl spiro[3H-1-benzofuran-2,4'-piperidine]-1'-carboxylate
CID 121418613
2-[(4S)-1'-ethylsulfonylspiro[3,4-dihydrochromene-2,4'-piperidine]-4-yl]-N,N-dimethylacetamide
CID 97376317
tert-butyl 7-fluoro-4-hydroxyspiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 67122794
(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 (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate (CID 86334777) is tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is CCOC(=O)C[C@@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2ccccc21.
What is the InChIKey of tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
The InChIKey is KJPMMYFUTMQSKY-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H31NO5/c1-5-26-19(24)14-16-15-22(27-18-9-7-6-8-17(16)18)10-12-23(13-11-22)20(25)28-21(2,3)4/h6-9,16H,5,10-15H2,1-4H3/t16-/m1/s1.
What are the key properties of tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate?
tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate has a molecular weight of 389.49 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-4-(2-ethoxy-2-oxoethyl)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 86334777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).