4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine

C17H32N2O3S — CID 126693797

IUPAC4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine
SMILESCC(C)S(=O)(=O)N1CCC(OCC[C@@H]2C[C@@H]2C2CCNCC2)C1
InChIInChI=1S/C17H32N2O3S/c1-13(2)23(20,21)19-9-5-16(12-19)22-10-6-15-11-17(15)14-3-7-18-8-4-14/h13-18H,3-12H2,1-2H3/t15-,16?,17-/m1/s1
InChIKeyZPOKARROZYEFLF-PWZMFNOBSA-N
MW344.52 g/mol
LogP1.84
Rot. Bonds7

About 4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine

4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine (PubChem CID 126693797) has the molecular formula C17H32N2O3S and a molecular weight of 344.52 g/mol. Its IUPAC name is 4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine.

Molecular Properties

Compound Name4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine
PubChem CID126693797
Molecular FormulaC17H32N2O3S
Molecular Weight344.52 g/mol
Exact Mass344.21
IUPAC Name4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine
SMILESCC(C)S(=O)(=O)N1CCC(OCC[C@@H]2C[C@@H]2C2CCNCC2)C1
InChIInChI=1S/C17H32N2O3S/c1-13(2)23(20,21)19-9-5-16(12-19)22-10-6-15-11-17(15)14-3-7-18-8-4-14/h13-18H,3-12H2,1-2H3/t15-,16?,17-/m1/s1
InChIKeyZPOKARROZYEFLF-PWZMFNOBSA-N
XLogP1.84
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.52
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine?
The IUPAC name of 4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine (CID 126693797) is 4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine.
What is the SMILES notation for 4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine?
The canonical SMILES for 4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine is CC(C)S(=O)(=O)N1CCC(OCC[C@@H]2C[C@@H]2C2CCNCC2)C1.
What is the InChIKey of 4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine?
The InChIKey is ZPOKARROZYEFLF-PWZMFNOBSA-N. The full InChI is InChI=1S/C17H32N2O3S/c1-13(2)23(20,21)19-9-5-16(12-19)22-10-6-15-11-17(15)14-3-7-18-8-4-14/h13-18H,3-12H2,1-2H3/t15-,16?,17-/m1/s1.
What are the key properties of 4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine?
4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine has a molecular weight of 344.52 g/mol, XLogP of 1.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,2S)-2-[2-(1-propan-2-ylsulfonylpyrrolidin-3-yl)oxyethyl]cyclopropyl]piperidine is sourced from PubChem (CID 126693797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).