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

C38H55NO3Si — CID 139262805

IUPACtert-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
SMILESC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CCC[C@]12CCC[C@@H]1CC=C(C(=O)OC(C)(C)C)CN12
InChIInChI=1S/C38H55NO3Si/c1-29(24-27-41-43(37(5,6)7,32-17-10-8-11-18-32)33-19-12-9-13-20-33)34-21-15-26-38(34)25-14-16-31-23-22-30(28-39(31)38)35(40)42-36(2,3)4/h8-13,17-20,22,29,31,34H,14-16,21,23-28H2,1-7H3/t29-,31+,34+,38+/m0/s1
InChIKeyLLNCBXOTNKRVFW-JJGFGWPYSA-N
MW601.95 g/mol
LogP7.65
Rot. Bonds8

About 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

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 (PubChem CID 139262805) has the molecular formula C38H55NO3Si and a molecular weight of 601.95 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID139262805
Molecular FormulaC38H55NO3Si
Molecular Weight601.95 g/mol
Exact Mass601.40
IUPAC Nametert-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
SMILESC[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CCC[C@]12CCC[C@@H]1CC=C(C(=O)OC(C)(C)C)CN12
InChIInChI=1S/C38H55NO3Si/c1-29(24-27-41-43(37(5,6)7,32-17-10-8-11-18-32)33-19-12-9-13-20-33)34-21-15-26-38(34)25-14-16-31-23-22-30(28-39(31)38)35(40)42-36(2,3)4/h8-13,17-20,22,29,31,34H,14-16,21,23-28H2,1-7H3/t29-,31+,34+,38+/m0/s1
InChIKeyLLNCBXOTNKRVFW-JJGFGWPYSA-N
XLogP7.65
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.95
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[[(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
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'S,6S,9aR)-2'-[[tert-butyl(diphenyl)silyl]oxymethyl]spiro[1,4,7,8,9,9a-hexahydroquinolizine-6,1'-cyclopentane]-3-carbaldehyde
CID 44186349
(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'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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H](CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H]1CCC[C@]12CCC[C@@H]1CC=C(C(=O)OC(C)(C)C)CN12.
What is the InChIKey of 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?
The InChIKey is LLNCBXOTNKRVFW-JJGFGWPYSA-N. The full InChI is InChI=1S/C38H55NO3Si/c1-29(24-27-41-43(37(5,6)7,32-17-10-8-11-18-32)33-19-12-9-13-20-33)34-21-15-26-38(34)25-14-16-31-23-22-30(28-39(31)38)35(40)42-36(2,3)4/h8-13,17-20,22,29,31,34H,14-16,21,23-28H2,1-7H3/t29-,31+,34+,38+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 601.95 g/mol, XLogP of 7.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 139262805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).