propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate

C22H40N2O5S — CID 123702585

IUPACpropan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)N1CCC(COCCC2CC2C2CCN(C(=O)OC(C)C)CC2)CC1
InChIInChI=1S/C22H40N2O5S/c1-4-30(26,27)24-12-5-18(6-13-24)16-28-14-9-20-15-21(20)19-7-10-23(11-8-19)22(25)29-17(2)3/h17-21H,4-16H2,1-3H3
InChIKeyGYHBTAOUVSEQDG-UHFFFAOYSA-N
MW444.64 g/mol
LogP3.35
Rot. Bonds9

About propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate

propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate (PubChem CID 123702585) has the molecular formula C22H40N2O5S and a molecular weight of 444.64 g/mol. Its IUPAC name is propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate
PubChem CID123702585
Molecular FormulaC22H40N2O5S
Molecular Weight444.64 g/mol
Exact Mass444.27
IUPAC Namepropan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate
SMILESCCS(=O)(=O)N1CCC(COCCC2CC2C2CCN(C(=O)OC(C)C)CC2)CC1
InChIInChI=1S/C22H40N2O5S/c1-4-30(26,27)24-12-5-18(6-13-24)16-28-14-9-20-15-21(20)19-7-10-23(11-8-19)22(25)29-17(2)3/h17-21H,4-16H2,1-3H3
InChIKeyGYHBTAOUVSEQDG-UHFFFAOYSA-N
XLogP3.35
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate (CID 123702585) is propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate is CCS(=O)(=O)N1CCC(COCCC2CC2C2CCN(C(=O)OC(C)C)CC2)CC1.
What is the InChIKey of propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate?
The InChIKey is GYHBTAOUVSEQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O5S/c1-4-30(26,27)24-12-5-18(6-13-24)16-28-14-9-20-15-21(20)19-7-10-23(11-8-19)22(25)29-17(2)3/h17-21H,4-16H2,1-3H3.
What are the key properties of propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate?
propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate has a molecular weight of 444.64 g/mol, XLogP of 3.35, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[2-[2-[(1-ethylsulfonylpiperidin-4-yl)methoxy]ethyl]cyclopropyl]piperidine-1-carboxylate is sourced from PubChem (CID 123702585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).