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

C26H26N2O5 — CID 178195724

IUPAC2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)N1CC2CC1(C(=O)O)C2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26N2O5/c29-23(28-13-15-10-26(28,11-15)24(30)31)21-9-16(21)12-27-25(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,15-16,21-22H,9-14H2,(H,27,32)(H,30,31)/t15?,16-,21-,26?/m0/s1
InChIKeyZCOBYIRBEMDWCK-HHKWFIETSA-N
MW446.50 g/mol
LogP3.24
Rot. Bonds6

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

2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid (PubChem CID 178195724) 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-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
PubChem CID178195724
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-1-carboxylic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)N1CC2CC1(C(=O)O)C2)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C26H26N2O5/c29-23(28-13-15-10-26(28,11-15)24(30)31)21-9-16(21)12-27-25(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,15-16,21-22H,9-14H2,(H,27,32)(H,30,31)/t15?,16-,21-,26?/m0/s1
InChIKeyZCOBYIRBEMDWCK-HHKWFIETSA-N
XLogP3.24
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 ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 178193078
2-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-2-carboxylic acid
CID 178198792
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
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-(methoxymethyl)pyrrolidine-2-carboxylic acid
CID 178196010
2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.2.2]octane-6-carboxylic acid
CID 178191547
1-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178195666
(1S,2R,4R,5S)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-4,5-dihydroxycyclohexane-1-carboxylic acid
CID 155821553
3-ethyl-1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]pyrrolidine-3-carboxylic acid
CID 178195550
1-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-3-methylpiperidine-3-carboxylic acid
CID 178195821
(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

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-1-carboxylic acid?
The IUPAC name of 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid (CID 178195724) is 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The canonical SMILES for 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid is O=C(NC[C@@H]1C[C@@H]1C(=O)N1CC2CC1(C(=O)O)C2)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The InChIKey is ZCOBYIRBEMDWCK-HHKWFIETSA-N. The full InChI is InChI=1S/C26H26N2O5/c29-23(28-13-15-10-26(28,11-15)24(30)31)21-9-16(21)12-27-25(32)33-14-22-19-7-3-1-5-17(19)18-6-2-4-8-20(18)22/h1-8,15-16,21-22H,9-14H2,(H,27,32)(H,30,31)/t15?,16-,21-,26?/m0/s1.
What are the key properties of 2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
2-[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid has a molecular weight of 446.50 g/mol, XLogP of 3.24, 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-1-carboxylic acid is sourced from PubChem (CID 178195724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).