2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid

C26H26N2O5 — CID 178195794

IUPAC2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)N1CC2CC1C2C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26N2O5/c29-24(28-12-15-10-22(28)23(15)25(30)31)20-9-14(20)11-27-26(32)33-13-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,14-15,20-23H,9-13H2,(H,27,32)(H,30,31)/t14-,15?,20-,22?,23?/m0/s1
InChIKeyLCPBSMCCVWXJJS-AGQVNWBNSA-N
MW446.50 g/mol
LogP3.09
Rot. Bonds6

About 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid

2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid (PubChem CID 178195794) has the molecular formula C26H26N2O5 and a molecular weight of 446.50 g/mol. Its IUPAC name is 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
PubChem CID178195794
Molecular FormulaC26H26N2O5
Molecular Weight446.50 g/mol
Exact Mass446.18
IUPAC Name2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)N1CC2CC1C2C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26N2O5/c29-24(28-12-15-10-22(28)23(15)25(30)31)20-9-14(20)11-27-26(32)33-13-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,14-15,20-23H,9-13H2,(H,27,32)(H,30,31)/t14-,15?,20-,22?,23?/m0/s1
InChIKeyLCPBSMCCVWXJJS-AGQVNWBNSA-N
XLogP3.09
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.50
LogP ≤ 53.09
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[2.2.2]octane-6-carboxylic acid
CID 178191547
(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
2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 178195724
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
2-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
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-[4-(9H-fluoren-9-ylmethoxycarbonylamino)oxane-4-carbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid
CID 165448897
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 178198792

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The IUPAC name of 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid (CID 178195794) is 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid.
What is the SMILES notation for 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The canonical SMILES for 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid is O=C(NC[C@@H]1C[C@@H]1C(=O)N1CC2CC1C2C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
The InChIKey is LCPBSMCCVWXJJS-AGQVNWBNSA-N. The full InChI is InChI=1S/C26H26N2O5/c29-24(28-12-15-10-22(28)23(15)25(30)31)20-9-14(20)11-27-26(32)33-13-21-18-7-3-1-5-16(18)17-6-2-4-8-19(17)21/h1-8,14-15,20-23H,9-13H2,(H,27,32)(H,30,31)/t14-,15?,20-,22?,23?/m0/s1.
What are the key properties of 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid?
2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-5-carboxylic acid has a molecular weight of 446.50 g/mol, XLogP of 3.09, 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[2.1.1]hexane-5-carboxylic acid is sourced from PubChem (CID 178195794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).