ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate

C25H27NO5S — CID 171951024

IUPACethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCC(C1)S2=O
InChIInChI=1S/C25H27NO5S/c1-2-30-23(27)25(13-16-11-12-17(14-25)32(16)29)26-24(28)31-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22H,2,11-15H2,1H3,(H,26,28)
InChIKeyZSSKBWNZIKGAGV-UHFFFAOYSA-N
MW453.56 g/mol
LogP3.90
Rot. Bonds5

About ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate

ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 171951024) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate
PubChem CID171951024
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Nameethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCC(C1)S2=O
InChIInChI=1S/C25H27NO5S/c1-2-30-23(27)25(13-16-11-12-17(14-25)32(16)29)26-24(28)31-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22H,2,11-15H2,1H3,(H,26,28)
InChIKeyZSSKBWNZIKGAGV-UHFFFAOYSA-N
XLogP3.90
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
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 ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

methyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171951058
9H-fluoren-9-ylmethyl N-(3-carbamoyl-8-oxo-8λ4-thiabicyclo[3.2.1]octan-3-yl)carbamate
CID 171951096
ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 171951016
ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 171951021
9-O-tert-butyl 7-O-ethyl 7-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171951039
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylcyclobutane-1-carboxylic acid
CID 103563616
methyl 1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 21303770
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178200031
methyl 4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-4-carboxylate
CID 11718644
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
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171951066

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate (CID 171951024) is ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate is CCOC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCC(C1)S2=O.
What is the InChIKey of ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is ZSSKBWNZIKGAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-2-30-23(27)25(13-16-11-12-17(14-25)32(16)29)26-24(28)31-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22H,2,11-15H2,1H3,(H,26,28).
What are the key properties of ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate?
ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 453.56 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 171951024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).