tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium

C23H35N3O5S — CID 174055564

IUPACtert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H]1c2cc(CO[C@@H]3CCCCO3)cnc2CC12CCN(C(=O)O)CC2
InChIInChI=1S/C23H35N3O5S/c1-22(2,3)32(29)25-20-17-12-16(15-31-19-6-4-5-11-30-19)14-24-18(17)13-23(20)7-9-26(10-8-23)21(27)28/h12,14,19-20,25H,4-11,13,15H2,1-3H3,(H,27,28)/t19-,20-,32?/m1/s1
InChIKeyQIVPTKFVGBKXIS-NMAOPTAZSA-N
MW465.62 g/mol
LogP3.53
Rot. Bonds5

About tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium

tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium (PubChem CID 174055564) has the molecular formula C23H35N3O5S and a molecular weight of 465.62 g/mol. Its IUPAC name is tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium.

Molecular Properties

Compound Nametert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium
PubChem CID174055564
Molecular FormulaC23H35N3O5S
Molecular Weight465.62 g/mol
Exact Mass465.23
IUPAC Nametert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium
SMILESCC(C)(C)[S+]([O-])N[C@@H]1c2cc(CO[C@@H]3CCCCO3)cnc2CC12CCN(C(=O)O)CC2
InChIInChI=1S/C23H35N3O5S/c1-22(2,3)32(29)25-20-17-12-16(15-31-19-6-4-5-11-30-19)14-24-18(17)13-23(20)7-9-26(10-8-23)21(27)28/h12,14,19-20,25H,4-11,13,15H2,1-3H3,(H,27,28)/t19-,20-,32?/m1/s1
InChIKeyQIVPTKFVGBKXIS-NMAOPTAZSA-N
XLogP3.53
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium with MolForge

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Related Compounds

tert-butyl-[[(1S)-1'-carboxy-5,6-difluorospiro[1,3-dihydroindene-2,4'-piperidine]-1-yl]amino]-oxidosulfanium
CID 174055742
tert-butyl (5Z)-5-[(R)-tert-butylsulfinyl]imino-3-(oxan-2-yloxymethyl)spiro[7H-cyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 176551159
4-[3-[[(2S)-oxan-2-yl]oxymethyl]-2-pyridinyl]piperidine-1-carboxylic acid
CID 57256417
tert-butyl (5R)-5-[[(R)-tert-butylsulfinyl]amino]-3-fluorospiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-1'-carboxylate
CID 156636971
3-[2-methyl-5-(oxan-2-yloxymethyl)-1,3-thiazol-4-yl]benzoic acid
CID 18613074
2-bromo-5-(oxan-2-yloxymethyl)pyridine
CID 18469682
1'-tert-butyl-3-(oxan-2-yloxymethyl)spiro[5H-cyclopenta[c]pyridine-6,4'-piperidine]-7-one
CID 175914171
3-(oxan-2-yloxymethyl)benzamide
CID 139882771
2-[[4-(2-bromoethoxy)-3,5-dimethoxyphenyl]methoxy]oxane
CID 71733596
3-[5-(oxan-2-yloxymethyl)triazol-1-yl]benzoic acid
CID 18548708
3-[3-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]benzoic acid
CID 18548803
[4-(oxan-2-yloxymethyl)phenyl]methyl carbamate
CID 151097937

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium?
The IUPAC name of tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium (CID 174055564) is tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium.
What is the SMILES notation for tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium?
The canonical SMILES for tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium is CC(C)(C)[S+]([O-])N[C@@H]1c2cc(CO[C@@H]3CCCCO3)cnc2CC12CCN(C(=O)O)CC2.
What is the InChIKey of tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium?
The InChIKey is QIVPTKFVGBKXIS-NMAOPTAZSA-N. The full InChI is InChI=1S/C23H35N3O5S/c1-22(2,3)32(29)25-20-17-12-16(15-31-19-6-4-5-11-30-19)14-24-18(17)13-23(20)7-9-26(10-8-23)21(27)28/h12,14,19-20,25H,4-11,13,15H2,1-3H3,(H,27,28)/t19-,20-,32?/m1/s1.
What are the key properties of tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium?
tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium has a molecular weight of 465.62 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[(5S)-1'-carboxy-3-[[(2R)-oxan-2-yl]oxymethyl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-5-yl]amino]-oxidosulfanium is sourced from PubChem (CID 174055564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).