methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

C22H29FN2O5S — CID 124790792

IUPACmethyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H29FN2O5S/c1-30-22(27)19-14-16-6-2-4-8-18(16)25(19)21(26)15-10-12-24(13-11-15)31(28,29)20-9-5-3-7-17(20)23/h3,5,7,9,15-16,18-19H,2,4,6,8,10-14H2,1H3/t16-,18-,19+/m1/s1
InChIKeyNLYNCULRKPQSJD-QRQLOZEOSA-N
MW452.55 g/mol
LogP2.56
Rot. Bonds4

About methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate

methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (PubChem CID 124790792) has the molecular formula C22H29FN2O5S and a molecular weight of 452.55 g/mol. Its IUPAC name is methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
PubChem CID124790792
Molecular FormulaC22H29FN2O5S
Molecular Weight452.55 g/mol
Exact Mass452.18
IUPAC Namemethyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C22H29FN2O5S/c1-30-22(27)19-14-16-6-2-4-8-18(16)25(19)21(26)15-10-12-24(13-11-15)31(28,29)20-9-5-3-7-17(20)23/h3,5,7,9,15-16,18-19H,2,4,6,8,10-14H2,1H3/t16-,18-,19+/m1/s1
InChIKeyNLYNCULRKPQSJD-QRQLOZEOSA-N
XLogP2.56
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate with MolForge

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Related Compounds

methyl 1-[2-(2-fluorophenyl)cyclopropanecarbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 56807396
methyl (2S,3aS,7aS)-1-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 100897868
[1-(2-fluorophenyl)sulfonylpiperidin-4-yl]-[4-(methylaminomethyl)piperidin-1-yl]methanone
CID 119543854
methyl (2S,3aS,7aS)-1-acetyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 132942864
1-(2-fluorophenyl)sulfonyl-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 26577975
methyl (2S,3aS,7aS)-1-benzoyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 11162004
N-ethyl-1-(2-fluorophenyl)sulfonylpiperidine-4-carboxamide
CID 40630207
N-cyclohexyl-1-(2-fluorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27670600
(4-methylphenyl) 1-(2-fluorophenyl)sulfonylpiperidine-4-carboxylate
CID 26097310
methyl (2S,3aS,7aR)-1-(benzenesulfonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 124794051
methyl 1-(2-fluoro-5-methylphenyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 55691626
methyl 1-(2-anilino-2-oxoacetyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 71886936

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The IUPAC name of methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate (CID 124790792) is methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate.
What is the SMILES notation for methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The canonical SMILES for methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is COC(=O)[C@@H]1C[C@H]2CCCC[C@H]2N1C(=O)C1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
The InChIKey is NLYNCULRKPQSJD-QRQLOZEOSA-N. The full InChI is InChI=1S/C22H29FN2O5S/c1-30-22(27)19-14-16-6-2-4-8-18(16)25(19)21(26)15-10-12-24(13-11-15)31(28,29)20-9-5-3-7-17(20)23/h3,5,7,9,15-16,18-19H,2,4,6,8,10-14H2,1H3/t16-,18-,19+/m1/s1.
What are the key properties of methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate?
methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3aR,7aR)-1-[1-(2-fluorophenyl)sulfonylpiperidine-4-carbonyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate is sourced from PubChem (CID 124790792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).