9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate

C25H21ClFNO3 — CID 174782761

IUPAC9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate
SMILESNC(CC(=O)Cl)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C25H21ClFNO3/c26-23(29)13-22(28)24(15-9-11-16(27)12-10-15)25(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22,24H,13-14,28H2
InChIKeyXOPFDCKAVHVNMM-UHFFFAOYSA-N
MW437.90 g/mol
LogP4.75
Rot. Bonds7

About 9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate

9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate (PubChem CID 174782761) has the molecular formula C25H21ClFNO3 and a molecular weight of 437.90 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate
PubChem CID174782761
Molecular FormulaC25H21ClFNO3
Molecular Weight437.90 g/mol
Exact Mass437.12
IUPAC Name9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate
SMILESNC(CC(=O)Cl)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1
InChIInChI=1S/C25H21ClFNO3/c26-23(29)13-22(28)24(15-9-11-16(27)12-10-15)25(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22,24H,13-14,28H2
InChIKeyXOPFDCKAVHVNMM-UHFFFAOYSA-N
XLogP4.75
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.90
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 24820615
(3S,4R)-3-amino-4-(3,4-dichlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 29416776
(3R)-3-amino-4-(3,4-difluorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 24820617
(3R)-3-amino-5-(9H-fluoren-9-ylmethoxy)-5-oxo-4-[4-(trifluoromethyl)phenyl]pentanoic acid
CID 24820634
3-amino-5-(9H-fluoren-9-ylmethoxy)-4-naphthalen-2-yl-5-oxopentanoic acid
CID 74324932
(3S)-3-amino-4-(3-chlorophenyl)-5-(9H-fluoren-9-ylmethoxy)-5-oxopentanoic acid
CID 24820695
(2S)-3-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)-4-(4-fluorophenyl)butanoic acid
CID 56923916
1-O-(9H-fluoren-9-ylmethyl) 5-O-methyl 3-amino-2-[4-(benzenesulfonyloxy)phenyl]pentanedioate
CID 87298347
bis(9H-fluoren-9-ylmethyl) (2S)-2-aminobutanedioate
CID 11511488
(3R)-3-amino-5-(9H-fluoren-9-ylmethoxy)-5-oxo-4-thiophen-2-ylpentanoic acid
CID 24820684
9H-fluoren-9-ylmethyl carbonochloridate;hydrochloride
CID 87161132
3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorophenyl)-2-hydroxypropanoic acid
CID 53398437

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate?
The IUPAC name of 9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate (CID 174782761) is 9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate is NC(CC(=O)Cl)C(C(=O)OCC1c2ccccc2-c2ccccc21)c1ccc(F)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate?
The InChIKey is XOPFDCKAVHVNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClFNO3/c26-23(29)13-22(28)24(15-9-11-16(27)12-10-15)25(30)31-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22,24H,13-14,28H2.
What are the key properties of 9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate?
9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate has a molecular weight of 437.90 g/mol, XLogP of 4.75, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 3-amino-5-chloro-2-(4-fluorophenyl)-5-oxopentanoate is sourced from PubChem (CID 174782761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).