2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid

C28H30N2O5 — CID 178198979

IUPAC2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(N[C@@H]1CCC[C@@H]1C(=O)N1CCCC2CC21C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H30N2O5/c31-25(30-14-6-7-17-15-28(17,30)26(32)33)22-12-5-13-24(22)29-27(34)35-16-23-20-10-3-1-8-18(20)19-9-2-4-11-21(19)23/h1-4,8-11,17,22-24H,5-7,12-16H2,(H,29,34)(H,32,33)/t17?,22-,24+,28?/m0/s1
InChIKeyBUBZECSDCNQJKP-VSMSYLFOSA-N
MW474.56 g/mol
LogP4.16
Rot. Bonds5

About 2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid

2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (PubChem CID 178198979) 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)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.

Molecular Properties

Compound Name2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
PubChem CID178198979
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
SMILESO=C(N[C@@H]1CCC[C@@H]1C(=O)N1CCCC2CC21C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C28H30N2O5/c31-25(30-14-6-7-17-15-28(17,30)26(32)33)22-12-5-13-24(22)29-27(34)35-16-23-20-10-3-1-8-18(20)19-9-2-4-11-21(19)23/h1-4,8-11,17,22-24H,5-7,12-16H2,(H,29,34)(H,32,33)/t17?,22-,24+,28?/m0/s1
InChIKeyBUBZECSDCNQJKP-VSMSYLFOSA-N
XLogP4.16
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193635
(1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193636
(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178194120
(1S,6R)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methoxypropanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 165454840
cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
(2S)-1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]piperidine-2-carboxylic acid
CID 178196433
1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-3-methoxypyrrolidine-3-carboxylic acid
CID 178195934
(1R,6S)-2-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193538
(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178198417
1-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptanecarbonyl]pyrrolidine-3-carboxylic acid
CID 178199270

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The IUPAC name of 2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid (CID 178198979) is 2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid.
What is the SMILES notation for 2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The canonical SMILES for 2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is O=C(N[C@@H]1CCC[C@@H]1C(=O)N1CCCC2CC21C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
The InChIKey is BUBZECSDCNQJKP-VSMSYLFOSA-N. The full InChI is InChI=1S/C28H30N2O5/c31-25(30-14-6-7-17-15-28(17,30)26(32)33)22-12-5-13-24(22)29-27(34)35-16-23-20-10-3-1-8-18(20)19-9-2-4-11-21(19)23/h1-4,8-11,17,22-24H,5-7,12-16H2,(H,29,34)(H,32,33)/t17?,22-,24+,28?/m0/s1.
What are the key properties of 2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid?
2-[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid has a molecular weight of 474.56 g/mol, XLogP of 4.16, 5 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)cyclopentanecarbonyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid is sourced from PubChem (CID 178198979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).