2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one

C17H19NO4 — CID 95582759

IUPAC2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one
SMILESCCO[C@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1
InChIInChI=1S/C17H19NO4/c1-2-21-12-6-5-9-18(11-12)17(20)16-10-14(19)13-7-3-4-8-15(13)22-16/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3/t12-/m0/s1
InChIKeyNURNBLIADLKVLF-LBPRGKRZSA-N
MW301.34 g/mol
LogP2.43
Rot. Bonds3

About 2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one

2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one (PubChem CID 95582759) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one
PubChem CID95582759
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one
SMILESCCO[C@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1
InChIInChI=1S/C17H19NO4/c1-2-21-12-6-5-9-18(11-12)17(20)16-10-14(19)13-7-3-4-8-15(13)22-16/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3/t12-/m0/s1
InChIKeyNURNBLIADLKVLF-LBPRGKRZSA-N
XLogP2.43
TPSA59.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R)-3-ethoxypiperidine-1-carbonyl]chromen-4-one
CID 95582758
2-(3-pyridin-4-yloxypiperidine-1-carbonyl)chromen-4-one
CID 122255813
2-(3-pyrimidin-4-yloxypiperidine-1-carbonyl)chromen-4-one
CID 122259866
2-[3-(1-aminoethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115969507
2-[3-(1-hydroxyethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 115966240
2-[3-(6-methylpyridazin-3-yl)oxypyrrolidine-1-carbonyl]chromen-4-one
CID 90638745
2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
2-[3-(4-methoxyphenyl)azepane-1-carbonyl]chromen-4-one
CID 121147054
2-[(3R)-3-(4-methoxyphenyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 93480787
2-[3-(2-methyl-6-oxopyran-4-yl)oxypyrrolidine-1-carbonyl]chromen-4-one
CID 90628576
2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one
CID 133131947
2-[(3R)-3-(6-methylpyrazin-2-yl)piperidine-1-carbonyl]chromen-4-one
CID 124947056

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one (CID 95582759) is 2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one is CCO[C@H]1CCCN(C(=O)c2cc(=O)c3ccccc3o2)C1.
What is the InChIKey of 2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one?
The InChIKey is NURNBLIADLKVLF-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-21-12-6-5-9-18(11-12)17(20)16-10-14(19)13-7-3-4-8-15(13)22-16/h3-4,7-8,10,12H,2,5-6,9,11H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one?
2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one has a molecular weight of 301.34 g/mol, XLogP of 2.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 95582759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).