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

C32H34N2O4 — CID 171951021

IUPACethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C32H34N2O4/c1-2-37-30(35)32(18-23-16-17-24(19-32)34(23)20-22-10-4-3-5-11-22)33-31(36)38-21-29-27-14-8-6-12-25(27)26-13-7-9-15-28(26)29/h3-15,23-24,29H,2,16-21H2,1H3,(H,33,36)
InChIKeyKIXNHLDYEYDCFW-UHFFFAOYSA-N
MW510.63 g/mol
LogP5.65
Rot. Bonds7

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

ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 171951021) has the molecular formula C32H34N2O4 and a molecular weight of 510.63 g/mol. Its IUPAC name is ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID171951021
Molecular FormulaC32H34N2O4
Molecular Weight510.63 g/mol
Exact Mass510.25
IUPAC Nameethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCCOC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C32H34N2O4/c1-2-37-30(35)32(18-23-16-17-24(19-32)34(23)20-22-10-4-3-5-11-22)33-31(36)38-21-29-27-14-8-6-12-25(27)26-13-7-9-15-28(26)29/h3-15,23-24,29H,2,16-21H2,1H3,(H,33,36)
InChIKeyKIXNHLDYEYDCFW-UHFFFAOYSA-N
XLogP5.65
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.63
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 171951016
ethyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxo-8λ4-thiabicyclo[3.2.1]octane-3-carboxylate
CID 171951024
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
(1R,5S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.2.0]heptane-3-carboxylic acid
CID 178200031
7-(9H-fluoren-9-ylmethoxycarbonylamino)-9-phenylmethoxycarbonyl-3-oxa-9-azabicyclo[3.3.1]nonane-7-carboxylic acid
CID 171951087
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-oxabicyclo[3.2.1]octane-3-carboxylic acid
CID 167718744
3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 171951066
3-(difluoromethyl)-1-(9H-fluoren-9-ylmethoxycarbonylamino)cyclobutane-1-carboxylic acid
CID 155896175
9-benzyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-9-azabicyclo[3.3.1]nonane-3-carboxylic acid
CID 171936572
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1-(2-methylphenyl)piperidine-4-carboxylic acid
CID 23573630
4-(9H-fluoren-9-ylmethoxycarbonylamino)-1,1-dioxothiane-4-carboxylic acid
CID 1268237

Frequently Asked Questions

What is the IUPAC name of ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate (CID 171951021) is ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate is CCOC(=O)C1(NC(=O)OCC2c3ccccc3-c3ccccc32)CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is KIXNHLDYEYDCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N2O4/c1-2-37-30(35)32(18-23-16-17-24(19-32)34(23)20-22-10-4-3-5-11-22)33-31(36)38-21-29-27-14-8-6-12-25(27)26-13-7-9-15-28(26)29/h3-15,23-24,29H,2,16-21H2,1H3,(H,33,36).
What are the key properties of ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate?
ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 510.63 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-benzyl-3-(9H-fluoren-9-ylmethoxycarbonylamino)-8-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 171951021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).