tert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate

C32H53N3O4Si — CID 144769485

IUPACtert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate
SMILESC=C(C)c1ccc2c(c1)NC1C2C2(CCN(C(=O)OC(C)(C)C)CC2)CN(C(C)O)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H53N3O4Si/c1-21(2)23-12-13-24-25(18-23)33-28-26(19-38-40(10,11)31(7,8)9)35(22(3)36)20-32(27(24)28)14-16-34(17-15-32)29(37)39-30(4,5)6/h12-13,18,22,26-28,33,36H,1,14-17,19-20H2,2-11H3/t22?,26-,27?,28?/m0/s1
InChIKeyMDRHWAFXDMUKOT-IQKKUYFPSA-N
MW571.88 g/mol
LogP6.66
Rot. Bonds5

About tert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate

tert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate (PubChem CID 144769485) has the molecular formula C32H53N3O4Si and a molecular weight of 571.88 g/mol. Its IUPAC name is tert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate
PubChem CID144769485
Molecular FormulaC32H53N3O4Si
Molecular Weight571.88 g/mol
Exact Mass571.38
IUPAC Nametert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate
SMILESC=C(C)c1ccc2c(c1)NC1C2C2(CCN(C(=O)OC(C)(C)C)CC2)CN(C(C)O)[C@H]1CO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C32H53N3O4Si/c1-21(2)23-12-13-24-25(18-23)33-28-26(19-38-40(10,11)31(7,8)9)35(22(3)36)20-32(27(24)28)14-16-34(17-15-32)29(37)39-30(4,5)6/h12-13,18,22,26-28,33,36H,1,14-17,19-20H2,2-11H3/t22?,26-,27?,28?/m0/s1
InChIKeyMDRHWAFXDMUKOT-IQKKUYFPSA-N
XLogP6.66
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.88
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3S,4R)-3-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 169265665
tert-butyl 1-aminospiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 154577354
tert-butyl 7-bromo-5'-[[tert-butyl(dimethyl)silyl]oxymethyl]spiro[1,2-dihydroindene-3,2'-pyrrolidine]-1'-carboxylate
CID 153449434
tert-butyl (1S)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-7-methoxyspiro[1,2,3,9-tetrahydropyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate
CID 140942858
tert-butyl 4-[(2S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxypropyl]-4-methylpiperidine-1-carboxylate
CID 156751745
tert-butyl (1S)-1-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1'-carboxylate
CID 166776803
tert-butyl 4-(2-hydroxypropylamino)spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 167859998
tert-butyl 2-[4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]phenyl]-2,8-diazaspiro[4.5]decane-8-carboxylate
CID 67500751
tert-butyl 5-(difluoromethyl)-2-methylidenespiro[1H-indole-3,4'-piperidine]-1'-carboxylate
CID 168998443
4-O-tert-butyl 1-O-(9H-fluoren-9-ylmethyl) piperazine-1,4-dicarboxylate
CID 129193688
tert-butyl (3aS,6R,6aR)-4-(6-amino-2-oxo-1H-pyridin-3-yl)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 90176326
tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 72529606

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate?
The IUPAC name of tert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate (CID 144769485) is tert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate.
What is the SMILES notation for tert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate?
The canonical SMILES for tert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate is C=C(C)c1ccc2c(c1)NC1C2C2(CCN(C(=O)OC(C)(C)C)CC2)CN(C(C)O)[C@H]1CO[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate?
The InChIKey is MDRHWAFXDMUKOT-IQKKUYFPSA-N. The full InChI is InChI=1S/C32H53N3O4Si/c1-21(2)23-12-13-24-25(18-23)33-28-26(19-38-40(10,11)31(7,8)9)35(22(3)36)20-32(27(24)28)14-16-34(17-15-32)29(37)39-30(4,5)6/h12-13,18,22,26-28,33,36H,1,14-17,19-20H2,2-11H3/t22?,26-,27?,28?/m0/s1.
What are the key properties of tert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate?
tert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate has a molecular weight of 571.88 g/mol, XLogP of 6.66, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R)-1-[[tert-butyl(dimethyl)silyl]oxymethyl]-2-(1-hydroxyethyl)-7-prop-1-en-2-ylspiro[3,4a,9,9a-tetrahydro-1H-pyrido[3,4-b]indole-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 144769485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).