ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate

C25H28N2O4 — CID 171951016

IUPACethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCC(C1)N2
InChIInChI=1S/C25H28N2O4/c1-2-30-23(28)25(13-16-11-12-17(14-25)26-16)27-24(29)31-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22,26H,2,11-15H2,1H3,(H,27,29)
InChIKeyWQWYIOLXQJCMSU-UHFFFAOYSA-N
MW420.51 g/mol
LogP3.74
Rot. Bonds5

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

ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 171951016) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID171951016
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Nameethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCC(C1)N2
InChIInChI=1S/C25H28N2O4/c1-2-30-23(28)25(13-16-11-12-17(14-25)26-16)27-24(29)31-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22,26H,2,11-15H2,1H3,(H,27,29)
InChIKeyWQWYIOLXQJCMSU-UHFFFAOYSA-N
XLogP3.74
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate with MolForge

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Related Compounds

3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171951066
ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171951024
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 4-(9H-fluoren-9-ylmethoxycarbonylamino)piperidine-4-carboxylate
CID 11718644
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 3-(9H-fluoren-9-ylmethoxycarbonylamino)-9-oxo-9λ4-thiabicyclo[3.3.1]nonane-3-carboxylate
CID 171951058
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxy-3-methylcyclobutane-1-carboxylic acid
CID 146109638
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167718744
1-(9H-fluoren-9-ylmethoxycarbonylamino)-3-hydroxycyclopentane-1-carboxylic acid
CID 22662155

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 171951016) is ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate is CCOC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCC(C1)N2.
What is the InChIKey of ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is WQWYIOLXQJCMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-2-30-23(28)25(13-16-11-12-17(14-25)26-16)27-24(29)31-15-22-20-9-5-3-7-18(20)19-8-4-6-10-21(19)22/h3-10,16-17,22,26H,2,11-15H2,1H3,(H,27,29).
What are the key properties of ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate?
ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 420.51 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 171951016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).