methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate

C25H27NO5S — CID 171951058

IUPACmethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCCC(C1)S2=O
InChIInChI=1S/C25H27NO5S/c1-30-23(27)25(13-16-7-6-8-17(14-25)32(16)29)26-24(28)31-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,16-17,22H,6-8,13-15H2,1H3,(H,26,28)
InChIKeyPKLQHHSHYBLJQC-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.90
Rot. Bonds4

About methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate

methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate (PubChem CID 171951058) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate
PubChem CID171951058
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Namemethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate
SMILESCOC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCCC(C1)S2=O
InChIInChI=1S/C25H27NO5S/c1-30-23(27)25(13-16-7-6-8-17(14-25)32(16)29)26-24(28)31-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,16-17,22H,6-8,13-15H2,1H3,(H,26,28)
InChIKeyPKLQHHSHYBLJQC-UHFFFAOYSA-N
XLogP3.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate with MolForge

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Related Compounds

ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171951024
9H-fluoren-9-ylmethyl N-(3-carbamoyl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)carbamate
CID 171951096
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 21303770
methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-4-carboxylate
CID 11718644
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616
ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 171951016
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)spiro[2.4]heptane-2-carboxylate
CID 129451733
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178200031
tert-butyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohenicosane-1-carboxylate
CID 11399449
benzyl N-(3-carbamoyl-9-oxo-9λ4-thiabicyclo[3.3.1]nonan-3-yl)carbamate
CID 171936817
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 146109638
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 7157187

Frequently Asked Questions

What is the IUPAC name of methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate?
The IUPAC name of methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate (CID 171951058) is methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate.
What is the SMILES notation for methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate?
The canonical SMILES for methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate is COC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCCC(C1)S2=O.
What is the InChIKey of methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate?
The InChIKey is PKLQHHSHYBLJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-30-23(27)25(13-16-7-6-8-17(14-25)32(16)29)26-24(28)31-15-22-20-11-4-2-9-18(20)19-10-3-5-12-21(19)22/h2-5,9-12,16-17,22H,6-8,13-15H2,1H3,(H,26,28).
What are the key properties of methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate?
methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate is sourced from PubChem (CID 171951058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).