(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate

C25H18F5NO5 — CID 87881323

IUPAC(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](NC(=O)OCc1cccc2c1Cc1ccccc1-2)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H18F5NO5/c1-11(32)22(24(33)36-23-20(29)18(27)17(26)19(28)21(23)30)31-25(34)35-10-13-6-4-8-15-14-7-3-2-5-12(14)9-16(13)15/h2-8,11,22,32H,9-10H2,1H3,(H,31,34)/t11-,22+/m1/s1
InChIKeyOGKDPOOEURDDHC-XFNZEKPQSA-N
MW507.41 g/mol
LogP4.53
Rot. Bonds6

About (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate

(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate (PubChem CID 87881323) has the molecular formula C25H18F5NO5 and a molecular weight of 507.41 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate.

Molecular Properties

Compound Name(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate
PubChem CID87881323
Molecular FormulaC25H18F5NO5
Molecular Weight507.41 g/mol
Exact Mass507.11
IUPAC Name(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate
SMILESC[C@@H](O)[C@H](NC(=O)OCc1cccc2c1Cc1ccccc1-2)C(=O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C25H18F5NO5/c1-11(32)22(24(33)36-23-20(29)18(27)17(26)19(28)21(23)30)31-25(34)35-10-13-6-4-8-15-14-7-3-2-5-12(14)9-16(13)15/h2-8,11,22,32H,9-10H2,1H3,(H,31,34)/t11-,22+/m1/s1
InChIKeyOGKDPOOEURDDHC-XFNZEKPQSA-N
XLogP4.53
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.41
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate with MolForge

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Related Compounds

(2R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoic acid
CID 155412566
3-(9H-fluoren-1-ylmethoxycarbonylamino)butanoic acid
CID 174897078
(2S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-4-methylpentanoic acid
CID 14767788
ethyl 2-[[2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]amino]-2-methylpropanoate
CID 175450580
2,6-diaminohexanoic acid;2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 174881683
2H-benzotriazol-4-ol;2-(9H-fluoren-1-ylmethoxycarbonylamino)propanoic acid
CID 175252148
9H-fluoren-1-ylmethyl 2-methylprop-2-enoate
CID 66742349
methyl (Z)-3-(9H-fluoren-1-ylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)but-2-enoate
CID 175248347
[(3S,5S)-5-cyano-1-[(2S,3S)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-3-yl] acetate
CID 69352885
(2S,3S)-2-amino-2-(9H-fluoren-1-ylmethoxycarbonyl)-3-methylpentanoic acid
CID 139831866
tert-butyl (2S,3R)-3-[(3R)-1,4-dioxaspiro[4.4]nonan-3-yl]-2-(9H-fluoren-1-ylmethoxycarbonylamino)butanoate
CID 153347056
1-(propan-2-yloxymethyl)-9H-fluorene
CID 58283334

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate?
The IUPAC name of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate (CID 87881323) is (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate.
What is the SMILES notation for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate?
The canonical SMILES for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate is C[C@@H](O)[C@H](NC(=O)OCc1cccc2c1Cc1ccccc1-2)C(=O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate?
The InChIKey is OGKDPOOEURDDHC-XFNZEKPQSA-N. The full InChI is InChI=1S/C25H18F5NO5/c1-11(32)22(24(33)36-23-20(29)18(27)17(26)19(28)21(23)30)31-25(34)35-10-13-6-4-8-15-14-7-3-2-5-12(14)9-16(13)15/h2-8,11,22,32H,9-10H2,1H3,(H,31,34)/t11-,22+/m1/s1.
What are the key properties of (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate?
(2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate has a molecular weight of 507.41 g/mol, XLogP of 4.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3,4,5,6-pentafluorophenyl) (2S,3R)-2-(9H-fluoren-1-ylmethoxycarbonylamino)-3-hydroxybutanoate is sourced from PubChem (CID 87881323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).