tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate

C32H35NO6 — CID 134848011

IUPACtert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1[C@]12CC3(C=CC1=CC(=O)O2)OC(c1ccccc1)C(c1ccccc1)O3
InChIInChI=1S/C32H35NO6/c1-30(2,3)39-29(35)33-19-11-10-16-25(33)32-21-31(18-17-24(32)20-26(34)36-32)37-27(22-12-6-4-7-13-22)28(38-31)23-14-8-5-9-15-23/h4-9,12-15,17-18,20,25,27-28H,10-11,16,19,21H2,1-3H3/t25-,27?,28?,31?,32-/m0/s1
InChIKeyLRDMGHWWVVTCLW-BWEHPOOLSA-N
MW529.63 g/mol
LogP6.18
Rot. Bonds3

About tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate

tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate (PubChem CID 134848011) has the molecular formula C32H35NO6 and a molecular weight of 529.63 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate
PubChem CID134848011
Molecular FormulaC32H35NO6
Molecular Weight529.63 g/mol
Exact Mass529.25
IUPAC Nametert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC[C@H]1[C@]12CC3(C=CC1=CC(=O)O2)OC(c1ccccc1)C(c1ccccc1)O3
InChIInChI=1S/C32H35NO6/c1-30(2,3)39-29(35)33-19-11-10-16-25(33)32-21-31(18-17-24(32)20-26(34)36-32)37-27(22-12-6-4-7-13-22)28(38-31)23-14-8-5-9-15-23/h4-9,12-15,17-18,20,25,27-28H,10-11,16,19,21H2,1-3H3/t25-,27?,28?,31?,32-/m0/s1
InChIKeyLRDMGHWWVVTCLW-BWEHPOOLSA-N
XLogP6.18
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.63
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

(2S)-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-1-hexylpiperidine
CID 44276237
Benzyl 6-(4-fluorophenyl)-1,4-dioxa-9-azaspiro[4.5]decane-9-carboxylate
CID 59050069
9-[2-[Bis(4-fluorophenyl)methoxy]ethyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
CID 139975821
3-[3-[Bis[3-(trifluoromethyl)phenyl]methoxy]propyl]-14-(2-methoxyethoxymethyl)-8,13,16-trioxa-3,14-diazadispiro[5.0.67.36]hexadec-10-ene-9,12,15-trione
CID 139975874
9-[3-[Bis(4-fluorophenyl)methoxy]propyl]-14-ethyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
CID 139975875
9-[3-[Bis(4-fluorophenyl)methoxy]propyl]-14-(2-methoxyethyl)-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
CID 139975896
9-[3-[Bis(4-fluorophenyl)methoxy]propyl]-14-methyl-1,4,12-trioxa-9,14-diazadispiro[4.0.56.35]tetradecane-2,3,13-trione
CID 139975980
tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11082001
tert-butyl (2R,3R,4R,5R)-2-ethenyl-5-(methoxymethoxy)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 11352172
tert-butyl (2S)-2-[(6R,7aS)-6-[tert-butyl(diphenyl)silyl]oxy-2-oxo-6,7-dihydro-1-benzofuran-7a-yl]piperidine-1-carboxylate
CID 25104817
benzyl (6S)-6-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 46872083
benzyl (2R,3S)-2-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3-phenylmethoxypiperidine-1-carboxylate
CID 72163508

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate (CID 134848011) is tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC[C@H]1[C@]12CC3(C=CC1=CC(=O)O2)OC(c1ccccc1)C(c1ccccc1)O3.
What is the InChIKey of tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate?
The InChIKey is LRDMGHWWVVTCLW-BWEHPOOLSA-N. The full InChI is InChI=1S/C32H35NO6/c1-30(2,3)39-29(35)33-19-11-10-16-25(33)32-21-31(18-17-24(32)20-26(34)36-32)37-27(22-12-6-4-7-13-22)28(38-31)23-14-8-5-9-15-23/h4-9,12-15,17-18,20,25,27-28H,10-11,16,19,21H2,1-3H3/t25-,27?,28?,31?,32-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate?
tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate has a molecular weight of 529.63 g/mol, XLogP of 6.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(7'aS)-2'-oxo-4,5-diphenylspiro[1,3-dioxolane-2,6'-7H-1-benzofuran]-7'a-yl]piperidine-1-carboxylate is sourced from PubChem (CID 134848011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).