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Trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid

C27H23FN2O5 — CID 178195690

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACtrans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1C(=O)NC[C@@H]1C[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23FN2O5/c28-16-9-10-24(22(12-16)25(31)29-13-15-11-21(15)26(32)33)30-27(34)35-14-23-19-7-3-1-5-17(19)18-6-2-4-8-20(18)23/h1-10,12,15,21,23H,11,13-14H2,(H,29,31)(H,30,34)(H,32,33)/t15-,21-/m0/s1
InChIKeyDANKBIHIXNUDAF-BTYIYWSLSA-N
MW474.49 g/mol
LogP4.64
Rot. Bonds7

About Trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid

Trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 178195690) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound NameTrans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid
PubChem CID178195690
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Nametrans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid
SMILESO=C(Nc1ccc(F)cc1C(=O)NC[C@@H]1C[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23FN2O5/c28-16-9-10-24(22(12-16)25(31)29-13-15-11-21(15)26(32)33)30-27(34)35-14-23-19-7-3-1-5-17(19)18-6-2-4-8-20(18)23/h1-10,12,15,21,23H,11,13-14H2,(H,29,31)(H,30,34)(H,32,33)/t15-,21-/m0/s1
InChIKeyDANKBIHIXNUDAF-BTYIYWSLSA-N
XLogP4.64
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of Trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of Trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid (CID 178195690) is trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for Trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for Trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid is O=C(Nc1ccc(F)cc1C(=O)NC[C@@H]1C[C@@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of Trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is DANKBIHIXNUDAF-BTYIYWSLSA-N. The full InChI is InChI=1S/C27H23FN2O5/c28-16-9-10-24(22(12-16)25(31)29-13-15-11-21(15)26(32)33)30-27(34)35-14-23-19-7-3-1-5-17(19)18-6-2-4-8-20(18)23/h1-10,12,15,21,23H,11,13-14H2,(H,29,31)(H,30,34)(H,32,33)/t15-,21-/m0/s1.
What are the key properties of Trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid?
Trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 474.49 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Trans-(1S,2R)-2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-fluorobenzoyl]amino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 178195690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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