9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate

C29H31NO5S — CID 155632693

IUPAC9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2(C)C)cc1
InChIInChI=1S/C29H31NO5S/c1-20-14-16-21(17-15-20)36(32,33)35-27-13-8-18-30(29(27,2)3)28(31)34-19-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-7,9-12,14-17,26-27H,8,13,18-19H2,1-3H3
InChIKeyLPLNDTTZPDMAKC-UHFFFAOYSA-N
MW505.64 g/mol
LogP5.89
Rot. Bonds5

About 9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate

9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate (PubChem CID 155632693) has the molecular formula C29H31NO5S and a molecular weight of 505.64 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
PubChem CID155632693
Molecular FormulaC29H31NO5S
Molecular Weight505.64 g/mol
Exact Mass505.19
IUPAC Name9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate
SMILESCc1ccc(S(=O)(=O)OC2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2(C)C)cc1
InChIInChI=1S/C29H31NO5S/c1-20-14-16-21(17-15-20)36(32,33)35-27-13-8-18-30(29(27,2)3)28(31)34-19-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-7,9-12,14-17,26-27H,8,13,18-19H2,1-3H3
InChIKeyLPLNDTTZPDMAKC-UHFFFAOYSA-N
XLogP5.89
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.64
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

9H-fluoren-9-ylmethyl 8-oxo-1-azaspiro[4.5]decane-1-carboxylate
CID 58574221
[1-(9H-fluoren-9-ylmethoxy)-1-oxopropan-2-yl]azanium;4-methylbenzenesulfonate
CID 45146846
9H-fluoren-9-ylmethyl 3-(hydroxymethyl)-3-methyl-4-oxopentanoate;9H-fluoren-9-ylmethyl 3-methyl-3-[(4-methylphenyl)sulfonyloxymethyl]-4-oxopentanoate;methane
CID 159377405
9H-fluoren-9-ylmethyl 4-acetylpiperazine-1-carboxylate
CID 59751608
9H-fluoren-9-ylmethyl (6R,8aS)-5-oxospiro[1,2,3,8a-tetrahydroindolizine-6,2'-pyrrolidine]-1'-carboxylate
CID 118680056
9H-fluoren-9-ylmethyl N-(2-cyclohexa-1,5-dien-1-ylethyl)-N-(4-methylphenyl)sulfonylcarbamate
CID 102400119
9H-fluoren-9-ylmethyl (2S)-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 10872065
(2R)-3-tert-butyl-2-methyl-2-[(4-methylphenyl)sulfonyloxymethyl]pyrrolidine-1-carboxylic acid
CID 87389318
[(15S,16S)-16-[(4-methylphenyl)sulfonyloxymethyl]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methyl 4-methylbenzenesulfonate
CID 12556923
(1R,6S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193635
(1R,6S)-2-[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]-2-azabicyclo[4.1.0]heptane-1-carboxylic acid
CID 178193636
9H-fluoren-9-ylmethyl 1,1-dioxo-1,4-thiazinane-4-carboxylate
CID 58283098

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
The IUPAC name of 9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate (CID 155632693) is 9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
The canonical SMILES for 9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate is Cc1ccc(S(=O)(=O)OC2CCCN(C(=O)OCC3c4ccccc4-c4ccccc43)C2(C)C)cc1.
What is the InChIKey of 9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
The InChIKey is LPLNDTTZPDMAKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5S/c1-20-14-16-21(17-15-20)36(32,33)35-27-13-8-18-30(29(27,2)3)28(31)34-19-26-24-11-6-4-9-22(24)23-10-5-7-12-25(23)26/h4-7,9-12,14-17,26-27H,8,13,18-19H2,1-3H3.
What are the key properties of 9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate?
9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate has a molecular weight of 505.64 g/mol, XLogP of 5.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl 2,2-dimethyl-3-(4-methylphenyl)sulfonyloxypiperidine-1-carboxylate is sourced from PubChem (CID 155632693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).