9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate

C41H35Cl2NO6 — CID 159552335

IUPAC9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate
SMILESO=C(Cl)OCC1c2ccccc2-c2ccccc21.O=C(OCC1c2ccccc2-c2ccccc21)N1[C@@H](CO)COC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClNO4.C15H11ClO2/c27-18-11-9-17(10-12-18)25-16-31-14-19(13-29)28(25)26(30)32-15-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-12,19,24-25,29H,13-16H2;1-8,14H,9H2/t19-,25-;/m0./s1
InChIKeyMFNYNALDMNPUJE-FEINMWSASA-N
MW708.64 g/mol
LogP9.20
Rot. Bonds6

About 9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate

9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate (PubChem CID 159552335) has the molecular formula C41H35Cl2NO6 and a molecular weight of 708.64 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate
PubChem CID159552335
Molecular FormulaC41H35Cl2NO6
Molecular Weight708.64 g/mol
Exact Mass707.18
IUPAC Name9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate
SMILESO=C(Cl)OCC1c2ccccc2-c2ccccc21.O=C(OCC1c2ccccc2-c2ccccc21)N1[C@@H](CO)COC[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C26H24ClNO4.C15H11ClO2/c27-18-11-9-17(10-12-18)25-16-31-14-19(13-29)28(25)26(30)32-15-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-12,19,24-25,29H,13-16H2;1-8,14H,9H2/t19-,25-;/m0./s1
InChIKeyMFNYNALDMNPUJE-FEINMWSASA-N
XLogP9.20
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.64
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-5-(3,4,5-trifluorophenyl)morpholine-4-carboxylate
CID 77274859
9H-fluoren-9-ylmethyl 7-(2-aminoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937160
9H-fluoren-9-ylmethyl carbonochloridate;hydrochloride
CID 87161132
9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 171937278
9H-fluoren-9-ylmethyl 7-hydroxy-7-(oxetan-3-yl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171952340
9-O-(9H-fluoren-9-ylmethyl) 7-O-methyl 3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936324
9H-fluoren-9-ylmethyl 7-[2-(2,5-difluorophenyl)acetyl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171947520
9H-fluoren-9-ylmethyl 7-(4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171950842
9H-fluoren-9-ylmethyl (2S,4R)-2-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 10830778
9H-fluoren-9-ylmethyl (4R)-4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91666990
9H-fluoren-9-ylmethyl 7-(2-methylpropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938881
4-(4-chlorophenyl)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-3-carboxylic acid
CID 155896987

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate (CID 159552335) is 9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate is O=C(Cl)OCC1c2ccccc2-c2ccccc21.O=C(OCC1c2ccccc2-c2ccccc21)N1[C@@H](CO)COC[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate?
The InChIKey is MFNYNALDMNPUJE-FEINMWSASA-N. The full InChI is InChI=1S/C26H24ClNO4.C15H11ClO2/c27-18-11-9-17(10-12-18)25-16-31-14-19(13-29)28(25)26(30)32-15-24-22-7-3-1-5-20(22)21-6-2-4-8-23(21)24;16-15(17)18-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-12,19,24-25,29H,13-16H2;1-8,14H,9H2/t19-,25-;/m0./s1.
What are the key properties of 9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate?
9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate has a molecular weight of 708.64 g/mol, XLogP of 9.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl carbonochloridate;9H-fluoren-9-ylmethyl (3R,5S)-3-(4-chlorophenyl)-5-(hydroxymethyl)morpholine-4-carboxylate is sourced from PubChem (CID 159552335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).