2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid

C28H30N2O5 — CID 178191547

IUPAC2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)N1CC2CCC1C(C(=O)O)C2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H30N2O5/c31-26(30-14-16-9-10-25(30)23(11-16)27(32)33)22-12-17(22)13-29-28(34)35-15-24-20-7-3-1-5-18(20)19-6-2-4-8-21(19)24/h1-8,16-17,22-25H,9-15H2,(H,29,34)(H,32,33)/t16?,17-,22-,23?,25?/m0/s1
InChIKeyLXXRTKAXPKDUML-PWEGEVGUSA-N
MW474.56 g/mol
LogP3.87
Rot. Bonds6

About 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid

2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid (PubChem CID 178191547) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid
PubChem CID178191547
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)N1CC2CCC1C(C(=O)O)C2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H30N2O5/c31-26(30-14-16-9-10-25(30)23(11-16)27(32)33)22-12-17(22)13-29-28(34)35-15-24-20-7-3-1-5-18(20)19-6-2-4-8-21(19)24/h1-8,16-17,22-25H,9-15H2,(H,29,34)(H,32,33)/t16?,17-,22-,23?,25?/m0/s1
InChIKeyLXXRTKAXPKDUML-PWEGEVGUSA-N
XLogP3.87
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
CID 178195794
(2S,4R)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178198849
(2S,3S)-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-methylpiperidine-3-carboxylic acid
CID 178195679
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-4-methylpiperidine-2-carboxylic acid
CID 178195545
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178193550
trans-(1S,2R)-2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 178195541
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 178195724
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 178195550
(3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid
CID 178195933

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The IUPAC name of 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid (CID 178191547) is 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid.
What is the SMILES notation for 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The canonical SMILES for 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid is O=C(NC[C@@H]1C[C@@H]1C(=O)N1CC2CCC1C(C(=O)O)C2)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
The InChIKey is LXXRTKAXPKDUML-PWEGEVGUSA-N. The full InChI is InChI=1S/C28H30N2O5/c31-26(30-14-16-9-10-25(30)23(11-16)27(32)33)22-12-17(22)13-29-28(34)35-15-24-20-7-3-1-5-18(20)19-6-2-4-8-21(19)24/h1-8,16-17,22-25H,9-15H2,(H,29,34)(H,32,33)/t16?,17-,22-,23?,25?/m0/s1.
What are the key properties of 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid?
2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid has a molecular weight of 474.56 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid is sourced from PubChem (CID 178191547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).