(3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol

C19H27NO3 — CID 133120080

IUPAC(3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol
SMILESCC[C@@H]1CN(CC2=Cc3cc(OC)ccc3OC2)CC[C@]1(C)O
InChIInChI=1S/C19H27NO3/c1-4-16-12-20(8-7-19(16,2)21)11-14-9-15-10-17(22-3)5-6-18(15)23-13-14/h5-6,9-10,16,21H,4,7-8,11-13H2,1-3H3/t16-,19+/m1/s1
InChIKeyGZYDPRHUJNKKDG-APWZRJJASA-N
MW317.43 g/mol
LogP2.95
Rot. Bonds4

About (3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol

(3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol (PubChem CID 133120080) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is (3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol
PubChem CID133120080
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name(3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol
SMILESCC[C@@H]1CN(CC2=Cc3cc(OC)ccc3OC2)CC[C@]1(C)O
InChIInChI=1S/C19H27NO3/c1-4-16-12-20(8-7-19(16,2)21)11-14-9-15-10-17(22-3)5-6-18(15)23-13-14/h5-6,9-10,16,21H,4,7-8,11-13H2,1-3H3/t16-,19+/m1/s1
InChIKeyGZYDPRHUJNKKDG-APWZRJJASA-N
XLogP2.95
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol?
The IUPAC name of (3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol (CID 133120080) is (3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol.
What is the SMILES notation for (3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol?
The canonical SMILES for (3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol is CC[C@@H]1CN(CC2=Cc3cc(OC)ccc3OC2)CC[C@]1(C)O.
What is the InChIKey of (3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol?
The InChIKey is GZYDPRHUJNKKDG-APWZRJJASA-N. The full InChI is InChI=1S/C19H27NO3/c1-4-16-12-20(8-7-19(16,2)21)11-14-9-15-10-17(22-3)5-6-18(15)23-13-14/h5-6,9-10,16,21H,4,7-8,11-13H2,1-3H3/t16-,19+/m1/s1.
What are the key properties of (3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol?
(3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol has a molecular weight of 317.43 g/mol, XLogP of 2.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-ethyl-1-[(6-methoxy-2H-chromen-3-yl)methyl]-4-methylpiperidin-4-ol is sourced from PubChem (CID 133120080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).