3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid

C27H23FN2O5 — CID 178195587

IUPAC3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23FN2O5/c28-24-20(26(32)33)10-5-11-23(24)30-25(31)21-12-15(21)13-29-27(34)35-14-22-18-8-3-1-6-16(18)17-7-2-4-9-19(17)22/h1-11,15,21-22H,12-14H2,(H,29,34)(H,30,31)(H,32,33)/t15-,21-/m0/s1
InChIKeyBTFDSOMZIXJYKQ-BTYIYWSLSA-N
MW474.49 g/mol
LogP4.64
Rot. Bonds7

About 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid

3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid (PubChem CID 178195587) has the molecular formula C27H23FN2O5 and a molecular weight of 474.49 g/mol. Its IUPAC name is 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid
PubChem CID178195587
Molecular FormulaC27H23FN2O5
Molecular Weight474.49 g/mol
Exact Mass474.16
IUPAC Name3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid
SMILESO=C(NC[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C27H23FN2O5/c28-24-20(26(32)33)10-5-11-23(24)30-25(31)21-12-15(21)13-29-27(34)35-14-22-18-8-3-1-6-16(18)17-7-2-4-9-19(17)22/h1-11,15,21-22H,12-14H2,(H,29,34)(H,30,31)(H,32,33)/t15-,21-/m0/s1
InChIKeyBTFDSOMZIXJYKQ-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

Analyze 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid with MolForge

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Related Compounds

2-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]benzoic acid
CID 178195730
5-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-1-methylpyrazole-4-carboxylic acid
CID 178195420
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178195506
1-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]cyclopropane-1-carboxylic acid
CID 178195666
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-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 178191792
trans-(1S,2R)-2-[[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclohexanecarbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 178195996
(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]-2-phenylacetic acid
CID 178198967
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003
(3S,5S)-5-[[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]methyl]oxolane-3-carboxylic acid
CID 178195933

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid (CID 178195587) is 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid is O=C(NC[C@@H]1C[C@@H]1C(=O)Nc1cccc(C(=O)O)c1F)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid?
The InChIKey is BTFDSOMZIXJYKQ-BTYIYWSLSA-N. The full InChI is InChI=1S/C27H23FN2O5/c28-24-20(26(32)33)10-5-11-23(24)30-25(31)21-12-15(21)13-29-27(34)35-14-22-18-8-3-1-6-16(18)17-7-2-4-9-19(17)22/h1-11,15,21-22H,12-14H2,(H,29,34)(H,30,31)(H,32,33)/t15-,21-/m0/s1.
What are the key properties of 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid?
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic 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 3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 178195587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).