tert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide

C26H48ClN3O4S — CID 143435633

IUPACtert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide
SMILESCC.CC.CCC(=O)NC.CS.Cc1nc2c(cc1Cl)COC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H23ClN2O3.C4H9NO.2C2H6.CH4S/c1-11-13(18)9-12-10-22-17(14(12)19-11)5-7-20(8-6-17)15(21)23-16(2,3)4;1-3-4(6)5-2;3*1-2/h9H,5-8,10H2,1-4H3;3H2,1-2H3,(H,5,6);2*1-2H3;2H,1H3
InChIKeyHCKVFJXMXZAYBI-UHFFFAOYSA-N
MW534.21 g/mol
LogP6.54
Rot. Bonds1

About tert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide

tert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide (PubChem CID 143435633) has the molecular formula C26H48ClN3O4S and a molecular weight of 534.21 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide
PubChem CID143435633
Molecular FormulaC26H48ClN3O4S
Molecular Weight534.21 g/mol
Exact Mass533.31
IUPAC Nametert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide
SMILESCC.CC.CCC(=O)NC.CS.Cc1nc2c(cc1Cl)COC21CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C17H23ClN2O3.C4H9NO.2C2H6.CH4S/c1-11-13(18)9-12-10-22-17(14(12)19-11)5-7-20(8-6-17)15(21)23-16(2,3)4;1-3-4(6)5-2;3*1-2/h9H,5-8,10H2,1-4H3;3H2,1-2H3,(H,5,6);2*1-2H3;2H,1H3
InChIKeyHCKVFJXMXZAYBI-UHFFFAOYSA-N
XLogP6.54
TPSA80.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.21
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carbaldehyde
CID 143435630
tert-butyl 3-chloro-2-methyl-5-[2-(1-methyl-1,2,4-triazol-3-yl)propan-2-yl]spiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane
CID 143435682
tert-butyl 6-fluorospiro[1H-furo[3,4-c]pyridine-3,4'-piperidine]-1'-carboxylate
CID 69000949
tert-butyl 3'-iodo-3-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate
CID 118174395
tert-butyl 4-methyl-1-oxa-8-azaspiro[4.5]dec-3-ene-8-carboxylate
CID 172575429
tert-butyl 3'-methyl-7'-methylidenespiro[piperidine-4,4'-pyrazolo[5,1-c][1,4]oxazine]-1-carboxylate
CID 172575282
tert-butyl 4-(2,6-dichloro-4-pyridinyl)-4-methylpiperidine-1-carboxylate
CID 122503159
tert-butyl 5-ethyl-6-oxospiro[4,7-dihydro-3H-furo[3,4-c]pyridine-1,4'-piperidine]-1'-carboxylate
CID 68901243
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 5-(2-cyanopropan-2-yl)-3-fluoro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate
CID 70915961
tert-butyl 4-[(6-chloro-2-ethyl-3-pyridinyl)methyl]-4-methylpiperidine-1-carboxylate
CID 143781185
tert-butyl (7R)-3,7-dimethylspiro[6,7-dihydropyrazolo[5,1-c][1,4]oxazine-4,4'-piperidine]-1'-carboxylate
CID 172575359

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide?
The IUPAC name of tert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide (CID 143435633) is tert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide.
What is the SMILES notation for tert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide?
The canonical SMILES for tert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide is CC.CC.CCC(=O)NC.CS.Cc1nc2c(cc1Cl)COC21CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide?
The InChIKey is HCKVFJXMXZAYBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3.C4H9NO.2C2H6.CH4S/c1-11-13(18)9-12-10-22-17(14(12)19-11)5-7-20(8-6-17)15(21)23-16(2,3)4;1-3-4(6)5-2;3*1-2/h9H,5-8,10H2,1-4H3;3H2,1-2H3,(H,5,6);2*1-2H3;2H,1H3.
What are the key properties of tert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide?
tert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide has a molecular weight of 534.21 g/mol, XLogP of 6.54, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-methylspiro[5H-furo[3,4-b]pyridine-7,4'-piperidine]-1'-carboxylate;ethane;methanethiol;N-methylpropanamide is sourced from PubChem (CID 143435633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).