(1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate

C24H33NO5S — CID 70855946

IUPAC(1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC([C@H]3C[C@H]3CCOc3ccc(S(=O)(=O)C4CC4)cc3)CC2)CC1
InChIInChI=1S/C24H33NO5S/c1-24(11-12-24)30-23(26)25-13-8-17(9-14-25)22-16-18(22)10-15-29-19-2-4-20(5-3-19)31(27,28)21-6-7-21/h2-5,17-18,21-22H,6-16H2,1H3/t18-,22-/m1/s1
InChIKeyPSPGZFLAPVUKHM-XMSQKQJNSA-N
MW447.60 g/mol
LogP4.43
Rot. Bonds8

About (1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate

(1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate (PubChem CID 70855946) has the molecular formula C24H33NO5S and a molecular weight of 447.60 g/mol. Its IUPAC name is (1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate
PubChem CID70855946
Molecular FormulaC24H33NO5S
Molecular Weight447.60 g/mol
Exact Mass447.21
IUPAC Name(1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCC1(OC(=O)N2CCC([C@H]3C[C@H]3CCOc3ccc(S(=O)(=O)C4CC4)cc3)CC2)CC1
InChIInChI=1S/C24H33NO5S/c1-24(11-12-24)30-23(26)25-13-8-17(9-14-25)22-16-18(22)10-15-29-19-2-4-20(5-3-19)31(27,28)21-6-7-21/h2-5,17-18,21-22H,6-16H2,1H3/t18-,22-/m1/s1
InChIKeyPSPGZFLAPVUKHM-XMSQKQJNSA-N
XLogP4.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.60
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate with MolForge

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Related Compounds

4-[(1R,2S)-2-[2-(4-methylsulfonylphenoxy)ethyl]cyclopropyl]piperidine
CID 141268685
propyl 4-[(1R,2S)-2-[2-[4-(tetrazol-1-yl)phenoxy]ethyl]cyclopropyl]piperidine-1-carboxylate
CID 70856028
1-butoxy-4-cyclopropylsulfonylbenzene
CID 170120338
benzyl 4-[(1R,2S)-2-[2-(4-methylphenyl)sulfonyloxyethyl]cyclopropyl]piperidine-1-carboxylate
CID 89036885
(1-methylcyclopropyl) 4-[3-[[2-(2-methyloxathiaphosphiran-2-yl)-3,4-dihydro-1H-isoquinolin-6-yl]oxy]propyl]piperidine-1-carboxylate
CID 143733319
2-[4-[2-[(1R,2S)-2-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]cyclopropyl]ethoxy]-2-fluorophenyl]-1-(3-hydroxy-3-methylazetidin-1-yl)ethanone
CID 71572694
2-[4-[2-[2-[1-[5-(methoxymethyl)pyrimidin-2-yl]piperidin-4-yl]cyclopropyl]ethoxy]phenyl]-1-(3-methylazetidin-1-yl)ethanone
CID 78117252
propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate
CID 123702585
1-[4-[2-[2-[4-(4-ethyl-5H-1,2,4-triazin-4-ium-4-yl)phenoxy]ethyl]cyclopropyl]piperidin-1-yl]-4,4,4-trifluorobutan-1-one
CID 123487760
1-morpholin-4-yl-2-[4-[2-[(1S,2R)-2-[1-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 66563260
4,4,4-trifluoro-1-[4-(4-methoxyphenyl)sulfonylpiperidin-1-yl]butan-1-one
CID 90591882
1-(3-fluoropyrrolidin-1-yl)-2-[4-[2-[2-[1-(2-methyl-3-propan-2-yl-3H-1,2,4-oxadiazol-5-yl)piperidin-4-yl]cyclopropyl]ethoxy]phenyl]ethanone
CID 129310130

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate (CID 70855946) is (1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate is CC1(OC(=O)N2CCC([C@H]3C[C@H]3CCOc3ccc(S(=O)(=O)C4CC4)cc3)CC2)CC1.
What is the InChIKey of (1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate?
The InChIKey is PSPGZFLAPVUKHM-XMSQKQJNSA-N. The full InChI is InChI=1S/C24H33NO5S/c1-24(11-12-24)30-23(26)25-13-8-17(9-14-25)22-16-18(22)10-15-29-19-2-4-20(5-3-19)31(27,28)21-6-7-21/h2-5,17-18,21-22H,6-16H2,1H3/t18-,22-/m1/s1.
What are the key properties of (1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate?
(1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate has a molecular weight of 447.60 g/mol, XLogP of 4.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 4-[(1R,2S)-2-[2-(4-cyclopropylsulfonylphenoxy)ethyl]cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 70855946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).