2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

C27H28N2O5 — CID 178193078

IUPAC2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)N2CC3CC2(C(=O)O)C3)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H28N2O5/c30-24(29-14-16-12-27(29,13-16)25(31)32)17-9-10-18(11-17)28-26(33)34-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,16-18,23H,9-15H2,(H,28,33)(H,31,32)/t16?,17-,18+,27?/m0/s1
InChIKeyIGOZJNLQNWNCQB-QJBIMSRUSA-N
MW460.53 g/mol
LogP3.77
Rot. Bonds5

About 2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid

2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid (PubChem CID 178193078) has the molecular formula C27H28N2O5 and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
PubChem CID178193078
Molecular FormulaC27H28N2O5
Molecular Weight460.53 g/mol
Exact Mass460.20
IUPAC Name2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)N2CC3CC2(C(=O)O)C3)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H28N2O5/c30-24(29-14-16-12-27(29,13-16)25(31)32)17-9-10-18(11-17)28-26(33)34-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,16-18,23H,9-15H2,(H,28,33)(H,31,32)/t16?,17-,18+,27?/m0/s1
InChIKeyIGOZJNLQNWNCQB-QJBIMSRUSA-N
XLogP3.77
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 53.77
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-1-carboxylic acid
CID 178195724
(2S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-methylpyrrolidine-2-carboxylic acid
CID 178192821
5-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-5-azaspiro[2.4]heptane-7-carboxylic acid
CID 178192107
2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]piperidin-2-yl]acetic acid
CID 178193079
2-[(3S,4S)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-4-methylpyrrolidin-3-yl]acetic acid
CID 178198303
cis-(1S,3R)-3-[[(1R,3R,5R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[3.1.0]hexane-1-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178192652
(2S,4S)-1-[(1R,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 165445860
2-[1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]pyrrolidin-2-yl]acetic acid
CID 178195426
(2R,4R)-1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 178193932
(3R)-3-[[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]butanoic acid
CID 178192127
cis-(1S,3R)-3-[[2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentyl]acetyl]amino]cyclopentane-1-carboxylic acid
CID 178193480
1-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]-4-methylpyrrolidine-3-carboxylic acid
CID 178199207

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The IUPAC name of 2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid (CID 178193078) is 2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid.
What is the SMILES notation for 2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The canonical SMILES for 2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid is O=C(N[C@@H]1CC[C@H](C(=O)N2CC3CC2(C(=O)O)C3)C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
The InChIKey is IGOZJNLQNWNCQB-QJBIMSRUSA-N. The full InChI is InChI=1S/C27H28N2O5/c30-24(29-14-16-12-27(29,13-16)25(31)32)17-9-10-18(11-17)28-26(33)34-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-8,16-18,23H,9-15H2,(H,28,33)(H,31,32)/t16?,17-,18+,27?/m0/s1.
What are the key properties of 2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid?
2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid has a molecular weight of 460.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[2.1.1]hexane-1-carboxylic acid is sourced from PubChem (CID 178193078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).