tert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate

C40H59NO3Si — CID 139262804

IUPACtert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate
SMILESC=CC[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1CC(=C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H59NO3Si/c1-10-19-33-20-17-27-40(41(33)30-32(3)37(42)44-38(4,5)6)28-18-25-36(40)31(2)26-29-43-45(39(7,8)9,34-21-13-11-14-22-34)35-23-15-12-16-24-35/h10-16,21-24,31,33,36H,1,3,17-20,25-30H2,2,4-9H3/t31-,33-,36+,40+/m0/s1
InChIKeyGRISBCPEEMVINH-HAAIMHFSSA-N
MW630.00 g/mol
LogP8.46
Rot. Bonds12

About tert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate

tert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate (PubChem CID 139262804) has the molecular formula C40H59NO3Si and a molecular weight of 630.00 g/mol. Its IUPAC name is tert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate
PubChem CID139262804
Molecular FormulaC40H59NO3Si
Molecular Weight630.00 g/mol
Exact Mass629.43
IUPAC Nametert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate
SMILESC=CC[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1CC(=C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H59NO3Si/c1-10-19-33-20-17-27-40(41(33)30-32(3)37(42)44-38(4,5)6)28-18-25-36(40)31(2)26-29-43-45(39(7,8)9,34-21-13-11-14-22-34)35-23-15-12-16-24-35/h10-16,21-24,31,33,36H,1,3,17-20,25-30H2,2,4-9H3/t31-,33-,36+,40+/m0/s1
InChIKeyGRISBCPEEMVINH-HAAIMHFSSA-N
XLogP8.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.00
LogP ≤ 58.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-oxospiro[7,8,9,9a-tetrahydro-1H-quinolizine-6,1'-cyclopentane]-3-carboxylate
CID 9915002
ethyl (E)-4-[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-6-(2,2,2-trifluoroacetyl)-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
CID 17753508
tert-butyl (2'R,6S,9aR)-2'-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate
CID 139262805
ethyl (E)-4-[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
CID 11249964
ethyl (2'R,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate
CID 11432947
ethyl 2-[[(4R,5S,7R)-4-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate
CID 11753583
ethyl (2'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylate
CID 44186082
(2'R,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid
CID 100947237
(2'S,6S,9aR)-2'-[(2R)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carboxylic acid
CID 101065352
ethyl (E)-4-[(4R,5S,7R)-4-[(2S)-1-[tert-butyl(diphenyl)silyl]oxypropan-2-yl]-6-azaspiro[4.5]decan-7-yl]-2-methylbut-2-enoate
CID 102020822

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate (CID 139262804) is tert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate is C=CC[C@H]1CCC[C@]2(CCC[C@@H]2[C@@H](C)CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)N1CC(=C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate?
The InChIKey is GRISBCPEEMVINH-HAAIMHFSSA-N. The full InChI is InChI=1S/C40H59NO3Si/c1-10-19-33-20-17-27-40(41(33)30-32(3)37(42)44-38(4,5)6)28-18-25-36(40)31(2)26-29-43-45(39(7,8)9,34-21-13-11-14-22-34)35-23-15-12-16-24-35/h10-16,21-24,31,33,36H,1,3,17-20,25-30H2,2,4-9H3/t31-,33-,36+,40+/m0/s1.
What are the key properties of tert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate?
tert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate has a molecular weight of 630.00 g/mol, XLogP of 8.46, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(4R,5S,7R)-4-[(2S)-4-[tert-butyl(diphenyl)silyl]oxybutan-2-yl]-7-prop-2-enyl-6-azaspiro[4.5]decan-6-yl]methyl]prop-2-enoate is sourced from PubChem (CID 139262804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).