3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid

C24H22F2N2O5 — CID 165471465

IUPAC3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NC1C=CC(C(=O)NCC(F)(F)C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H22F2N2O5/c25-24(26,22(30)31)13-27-21(29)14-9-10-15(11-14)28-23(32)33-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,14-15,20H,11-13H2,(H,27,29)(H,28,32)(H,30,31)
InChIKeyOVTFUNMHKDMVJE-UHFFFAOYSA-N
MW456.45 g/mol
LogP3.31
Rot. Bonds7

About 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid

3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid (PubChem CID 165471465) has the molecular formula C24H22F2N2O5 and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid.

Molecular Properties

Compound Name3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid
PubChem CID165471465
Molecular FormulaC24H22F2N2O5
Molecular Weight456.45 g/mol
Exact Mass456.15
IUPAC Name3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid
SMILESO=C(NC1C=CC(C(=O)NCC(F)(F)C(=O)O)C1)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C24H22F2N2O5/c25-24(26,22(30)31)13-27-21(29)14-9-10-15(11-14)28-23(32)33-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,14-15,20H,11-13H2,(H,27,29)(H,28,32)(H,30,31)
InChIKeyOVTFUNMHKDMVJE-UHFFFAOYSA-N
XLogP3.31
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178191914
3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-4,4-dimethylpentanoic acid
CID 165485651
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-difluoropropanoic acid
CID 178195506
cis-(1S,3R)-3-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2,2-difluoropropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191945
(3R,4R)-1-[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]-3,4-dimethylpyrrolidine-3-carboxylic acid
CID 178194929
2-[[(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentanecarbonyl]amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 165495626
3-[[(1S,2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]cyclopropanecarbonyl]amino]-2,2-dimethylpropanoic acid
CID 178196003
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5,5,5-trifluoropentanoic acid
CID 22849769
(1R,2R,3S,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124935093
(1S,2S,3R,4R)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid;(1R,2R,3S,4S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 127239798
cis-(1S,2R)-2-[[5-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohex-3-ene-1-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 178195363
9H-fluoren-9-ylmethyl N-piperidin-4-ylcarbamate
CID 2756219

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid?
The IUPAC name of 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid (CID 165471465) is 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid.
What is the SMILES notation for 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid?
The canonical SMILES for 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid is O=C(NC1C=CC(C(=O)NCC(F)(F)C(=O)O)C1)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid?
The InChIKey is OVTFUNMHKDMVJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2N2O5/c25-24(26,22(30)31)13-27-21(29)14-9-10-15(11-14)28-23(32)33-12-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-10,14-15,20H,11-13H2,(H,27,29)(H,28,32)(H,30,31).
What are the key properties of 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid?
3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid has a molecular weight of 456.45 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopent-2-ene-1-carbonyl]amino]-2,2-difluoropropanoic acid is sourced from PubChem (CID 165471465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).