9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate

C29H26F5NO3 — CID 157165859

IUPAC9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate
SMILESCCCCNC(=O)C(CC(=O)OCC1c2ccccc2-c2ccccc21)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H26F5NO3/c1-2-3-12-35-29(37)16(13-21-24(30)26(32)28(34)27(33)25(21)31)14-23(36)38-15-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)22/h4-11,16,22H,2-3,12-15H2,1H3,(H,35,37)
InChIKeyAMXBKXKIVCQRJA-UHFFFAOYSA-N
MW531.52 g/mol
LogP6.20
Rot. Bonds10

About 9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate

9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate (PubChem CID 157165859) has the molecular formula C29H26F5NO3 and a molecular weight of 531.52 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate
PubChem CID157165859
Molecular FormulaC29H26F5NO3
Molecular Weight531.52 g/mol
Exact Mass531.18
IUPAC Name9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate
SMILESCCCCNC(=O)C(CC(=O)OCC1c2ccccc2-c2ccccc21)Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C29H26F5NO3/c1-2-3-12-35-29(37)16(13-21-24(30)26(32)28(34)27(33)25(21)31)14-23(36)38-15-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)22/h4-11,16,22H,2-3,12-15H2,1H3,(H,35,37)
InChIKeyAMXBKXKIVCQRJA-UHFFFAOYSA-N
XLogP6.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.52
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-(4,4-difluorobutyl)carbamate
CID 164675149
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159838326
9H-fluoren-9-ylmethyl N-[1-(octadecylamino)-1-oxopropan-2-yl]carbamate
CID 102097431
4-O-(9H-fluoren-9-ylmethyl) 1-O-methyl (2R)-2-(iodomethyl)butanedioate
CID 158828897
4-O-(9H-fluoren-9-ylmethyl) 1-O-(2,3,4,5,6-pentafluorophenyl) (2S)-2-propan-2-ylbutanedioate
CID 167704359
9H-fluoren-9-ylmethyl (3R)-3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-[(N'-methylcarbamimidoyl)amino]hexanoate
CID 158622214
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4-methylpentanoic acid
CID 58273355
(2S)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]-4,4-dimethylpentanoic acid
CID 147470453
9H-fluoren-9-ylmethyl N-[3-hydroxy-1-(3-hydroxypropylamino)-1-oxopropan-2-yl]carbamate
CID 70833051
9H-fluoren-9-ylmethyl N-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propyl]carbamate
CID 158408156
4-(9H-fluoren-9-ylmethoxy)-4-oxo-2-(sulfanylmethyl)butanoic acid
CID 157199768

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate (CID 157165859) is 9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate is CCCCNC(=O)C(CC(=O)OCC1c2ccccc2-c2ccccc21)Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate?
The InChIKey is AMXBKXKIVCQRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F5NO3/c1-2-3-12-35-29(37)16(13-21-24(30)26(32)28(34)27(33)25(21)31)14-23(36)38-15-22-19-10-6-4-8-17(19)18-9-5-7-11-20(18)22/h4-11,16,22H,2-3,12-15H2,1H3,(H,35,37).
What are the key properties of 9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate?
9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate has a molecular weight of 531.52 g/mol, XLogP of 6.20, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 4-(butylamino)-4-oxo-3-[(2,3,4,5,6-pentafluorophenyl)methyl]butanoate is sourced from PubChem (CID 157165859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).