2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate

C22H33NO5S — CID 71135262

IUPAC2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC([C@H]2C[C@H]2COCc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H33NO5S/c1-16(2)13-28-22(24)23-10-8-18(9-11-23)21-12-19(21)15-27-14-17-4-6-20(7-5-17)29(3,25)26/h4-7,16,18-19,21H,8-15H2,1-3H3/t19-,21+/m0/s1
InChIKeyRZZPKBYJWCXQAP-PZJWPPBQSA-N
MW423.58 g/mol
LogP3.75
Rot. Bonds8

About 2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate

2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate (PubChem CID 71135262) has the molecular formula C22H33NO5S and a molecular weight of 423.58 g/mol. Its IUPAC name is 2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
PubChem CID71135262
Molecular FormulaC22H33NO5S
Molecular Weight423.58 g/mol
Exact Mass423.21
IUPAC Name2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCC(C)COC(=O)N1CCC([C@H]2C[C@H]2COCc2ccc(S(C)(=O)=O)cc2)CC1
InChIInChI=1S/C22H33NO5S/c1-16(2)13-28-22(24)23-10-8-18(9-11-23)21-12-19(21)15-27-14-17-4-6-20(7-5-17)29(3,25)26/h4-7,16,18-19,21H,8-15H2,1-3H3/t19-,21+/m0/s1
InChIKeyRZZPKBYJWCXQAP-PZJWPPBQSA-N
XLogP3.75
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.58
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of 2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate (CID 71135262) is 2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for 2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for 2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate is CC(C)COC(=O)N1CCC([C@H]2C[C@H]2COCc2ccc(S(C)(=O)=O)cc2)CC1.
What is the InChIKey of 2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
The InChIKey is RZZPKBYJWCXQAP-PZJWPPBQSA-N. The full InChI is InChI=1S/C22H33NO5S/c1-16(2)13-28-22(24)23-10-8-18(9-11-23)21-12-19(21)15-27-14-17-4-6-20(7-5-17)29(3,25)26/h4-7,16,18-19,21H,8-15H2,1-3H3/t19-,21+/m0/s1.
What are the key properties of 2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate?
2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate has a molecular weight of 423.58 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 4-[(1R,2R)-2-[(4-methylsulfonylphenyl)methoxymethyl]cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 71135262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).