4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine

C16H30N2O3S — CID 126693796

IUPAC4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine
SMILESCCS(=O)(=O)N1CC[C@H](OCCC2C[C@@H]2C2CCNCC2)C1
InChIInChI=1S/C16H30N2O3S/c1-2-22(19,20)18-9-5-15(12-18)21-10-6-14-11-16(14)13-3-7-17-8-4-13/h13-17H,2-12H2,1H3/t14?,15-,16+/m0/s1
InChIKeyOHJGLNAYOKRDPL-MERJSTESSA-N
MW330.49 g/mol
LogP1.45
Rot. Bonds7

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

4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine (PubChem CID 126693796) has the molecular formula C16H30N2O3S and a molecular weight of 330.49 g/mol. Its IUPAC name is 4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine.

Molecular Properties

Compound Name4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine
PubChem CID126693796
Molecular FormulaC16H30N2O3S
Molecular Weight330.49 g/mol
Exact Mass330.20
IUPAC Name4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine
SMILESCCS(=O)(=O)N1CC[C@H](OCCC2C[C@@H]2C2CCNCC2)C1
InChIInChI=1S/C16H30N2O3S/c1-2-22(19,20)18-9-5-15(12-18)21-10-6-14-11-16(14)13-3-7-17-8-4-13/h13-17H,2-12H2,1H3/t14?,15-,16+/m0/s1
InChIKeyOHJGLNAYOKRDPL-MERJSTESSA-N
XLogP1.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.49
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine?
The IUPAC name of 4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine (CID 126693796) is 4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine.
What is the SMILES notation for 4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine?
The canonical SMILES for 4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine is CCS(=O)(=O)N1CC[C@H](OCCC2C[C@@H]2C2CCNCC2)C1.
What is the InChIKey of 4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine?
The InChIKey is OHJGLNAYOKRDPL-MERJSTESSA-N. The full InChI is InChI=1S/C16H30N2O3S/c1-2-22(19,20)18-9-5-15(12-18)21-10-6-14-11-16(14)13-3-7-17-8-4-13/h13-17H,2-12H2,1H3/t14?,15-,16+/m0/s1.
What are the key properties of 4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine?
4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine has a molecular weight of 330.49 g/mol, XLogP of 1.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-[2-[(3S)-1-ethylsulfonylpyrrolidin-3-yl]oxyethyl]cyclopropyl]piperidine is sourced from PubChem (CID 126693796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).