[(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone

C20H36N2O4 — CID 23760615

IUPAC[(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](C(C)(C)C)[C@@H]1CCCO
InChIInChI=1S/C20H36N2O4/c1-6-25-19-15(8-7-13-23)16(20(2,3)4)14-17(26-19)18(24)22-11-9-21(5)10-12-22/h14-16,19,23H,6-13H2,1-5H3/t15-,16-,19+/m0/s1
InChIKeyFCKCOMVIDYROGA-TXPKVOOTSA-N
MW368.52 g/mol
LogP2.09
Rot. Bonds6

About [(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone

[(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 23760615) has the molecular formula C20H36N2O4 and a molecular weight of 368.52 g/mol. Its IUPAC name is [(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID23760615
Molecular FormulaC20H36N2O4
Molecular Weight368.52 g/mol
Exact Mass368.27
IUPAC Name[(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](C(C)(C)C)[C@@H]1CCCO
InChIInChI=1S/C20H36N2O4/c1-6-25-19-15(8-7-13-23)16(20(2,3)4)14-17(26-19)18(24)22-11-9-21(5)10-12-22/h14-16,19,23H,6-13H2,1-5H3/t15-,16-,19+/m0/s1
InChIKeyFCKCOMVIDYROGA-TXPKVOOTSA-N
XLogP2.09
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone (CID 23760615) is [(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone is CCO[C@@H]1OC(C(=O)N2CCN(C)CC2)=C[C@H](C(C)(C)C)[C@@H]1CCCO.
What is the InChIKey of [(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is FCKCOMVIDYROGA-TXPKVOOTSA-N. The full InChI is InChI=1S/C20H36N2O4/c1-6-25-19-15(8-7-13-23)16(20(2,3)4)14-17(26-19)18(24)22-11-9-21(5)10-12-22/h14-16,19,23H,6-13H2,1-5H3/t15-,16-,19+/m0/s1.
What are the key properties of [(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone?
[(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 368.52 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S)-4-tert-butyl-2-ethoxy-3-(3-hydroxypropyl)-3,4-dihydro-2H-pyran-6-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 23760615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).