[(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol

C18H31NO3 — CID 175597463

IUPAC[(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol
SMILESCCOC1(OCC)CCN([C@@]2(CC)C=CC=CC2)[C@H](CO)C1
InChIInChI=1S/C18H31NO3/c1-4-17(10-8-7-9-11-17)19-13-12-18(21-5-2,22-6-3)14-16(19)15-20/h7-10,16,20H,4-6,11-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyREEKMSLHNXEZMK-IRXDYDNUSA-N
MW309.45 g/mol
LogP2.88
Rot. Bonds7

About [(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol

[(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol (PubChem CID 175597463) has the molecular formula C18H31NO3 and a molecular weight of 309.45 g/mol. Its IUPAC name is [(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol
PubChem CID175597463
Molecular FormulaC18H31NO3
Molecular Weight309.45 g/mol
Exact Mass309.23
IUPAC Name[(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol
SMILESCCOC1(OCC)CCN([C@@]2(CC)C=CC=CC2)[C@H](CO)C1
InChIInChI=1S/C18H31NO3/c1-4-17(10-8-7-9-11-17)19-13-12-18(21-5-2,22-6-3)14-16(19)15-20/h7-10,16,20H,4-6,11-15H2,1-3H3/t16-,17-/m0/s1
InChIKeyREEKMSLHNXEZMK-IRXDYDNUSA-N
XLogP2.88
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol?
The IUPAC name of [(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol (CID 175597463) is [(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol.
What is the SMILES notation for [(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol?
The canonical SMILES for [(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol is CCOC1(OCC)CCN([C@@]2(CC)C=CC=CC2)[C@H](CO)C1.
What is the InChIKey of [(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol?
The InChIKey is REEKMSLHNXEZMK-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H31NO3/c1-4-17(10-8-7-9-11-17)19-13-12-18(21-5-2,22-6-3)14-16(19)15-20/h7-10,16,20H,4-6,11-15H2,1-3H3/t16-,17-/m0/s1.
What are the key properties of [(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol?
[(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol has a molecular weight of 309.45 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4,4-diethoxy-1-[(1R)-1-ethylcyclohexa-2,4-dien-1-yl]piperidin-2-yl]methanol is sourced from PubChem (CID 175597463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).