methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate

C16H21NO4 — CID 82186516

IUPACmethyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2COc3ccccc3C2O)CC1
InChIInChI=1S/C16H21NO4/c1-20-16(19)11-6-8-17(9-7-11)13-10-21-14-5-3-2-4-12(14)15(13)18/h2-5,11,13,15,18H,6-10H2,1H3
InChIKeyRHYRWQBIBYIZBN-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.37
Rot. Bonds2

About methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate

methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate (PubChem CID 82186516) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate
PubChem CID82186516
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Namemethyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C2COc3ccccc3C2O)CC1
InChIInChI=1S/C16H21NO4/c1-20-16(19)11-6-8-17(9-7-11)13-10-21-14-5-3-2-4-12(14)15(13)18/h2-5,11,13,15,18H,6-10H2,1H3
InChIKeyRHYRWQBIBYIZBN-UHFFFAOYSA-N
XLogP1.37
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperazin-1-yl]ethanone
CID 82186504
3-(4-methylazepan-1-yl)-3,4-dihydro-2H-chromen-4-ol
CID 63622299
1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidin-4-one
CID 82186520
3-[3-(diethylamino)pyrrolidin-1-yl]-3,4-dihydro-2H-chromen-4-ol
CID 63165497
(3R,4S)-3-[4-[(1S)-1-(2-methoxyphenyl)ethyl]piperazin-1-yl]-3,4-dihydro-2H-chromen-4-ol
CID 100733600
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
methyl 1-(9H-xanthene-9-carbonyl)piperidine-4-carboxylate
CID 1147765
methyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidine-2-carboxylate
CID 115536905
methyl 1-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]oxyacetyl]piperidine-4-carboxylate
CID 7861574
3-(3-methoxypyrrolidin-1-yl)-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 103532266
N-methyl-3-(4-propan-2-ylpiperidin-1-yl)-3,4-dihydro-2H-chromen-4-amine
CID 103495167
N-methyl-2-phenyl-N-[(3S,4R)-3-pyrrolidin-1-yl-3,4-dihydro-2H-chromen-4-yl]acetamide;hydrochloride
CID 67919858

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate (CID 82186516) is methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate is COC(=O)C1CCN(C2COc3ccccc3C2O)CC1.
What is the InChIKey of methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate?
The InChIKey is RHYRWQBIBYIZBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4/c1-20-16(19)11-6-8-17(9-7-11)13-10-21-14-5-3-2-4-12(14)15(13)18/h2-5,11,13,15,18H,6-10H2,1H3.
What are the key properties of methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate?
methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 1.37, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4-hydroxy-3,4-dihydro-2H-chromen-3-yl)piperidine-4-carboxylate is sourced from PubChem (CID 82186516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).