2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one

C18H21NO4 — CID 133131947

IUPAC2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one
SMILESCC[C@@H]1CN(C(=O)c2cc(=O)c3ccccc3o2)CC[C@]1(C)O
InChIInChI=1S/C18H21NO4/c1-3-12-11-19(9-8-18(12,2)22)17(21)16-10-14(20)13-6-4-5-7-15(13)23-16/h4-7,10,12,22H,3,8-9,11H2,1-2H3/t12-,18+/m1/s1
InChIKeyHFVIFCZGMICPRP-XIKOKIGWSA-N
MW315.37 g/mol
LogP2.42
Rot. Bonds2

About 2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one

2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one (PubChem CID 133131947) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one.

Molecular Properties

Compound Name2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one
PubChem CID133131947
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one
SMILESCC[C@@H]1CN(C(=O)c2cc(=O)c3ccccc3o2)CC[C@]1(C)O
InChIInChI=1S/C18H21NO4/c1-3-12-11-19(9-8-18(12,2)22)17(21)16-10-14(20)13-6-4-5-7-15(13)23-16/h4-7,10,12,22H,3,8-9,11H2,1-2H3/t12-,18+/m1/s1
InChIKeyHFVIFCZGMICPRP-XIKOKIGWSA-N
XLogP2.42
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-[(3S)-3-hydroxy-3,4,4-trimethylpyrrolidine-1-carbonyl]chromen-4-one
CID 97122988
2-[(3R)-3-ethoxypiperidine-1-carbonyl]chromen-4-one
CID 95582758
2-[(3S)-3-ethoxypiperidine-1-carbonyl]chromen-4-one
CID 95582759
2-(4-methylpiperidine-1-carbonyl)chromen-4-one
CID 26773752
2-[3-hydroxy-3-(2-methylphenyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 56753711
2-[(3S)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]chromen-4-one
CID 124949038
2-(3-amino-5-methylpiperidine-1-carbonyl)chromen-4-one
CID 79990732
2-[(3R,4R)-3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]chromen-4-one
CID 96512747
(2R)-6-(4-oxochromene-2-carbonyl)-N-phenyl-6-azaspiro[2.5]octane-2-carboxamide
CID 26279470
2-(thiomorpholine-4-carbonyl)chromen-4-one
CID 22107022

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one?
The IUPAC name of 2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one (CID 133131947) is 2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one.
What is the SMILES notation for 2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one?
The canonical SMILES for 2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one is CC[C@@H]1CN(C(=O)c2cc(=O)c3ccccc3o2)CC[C@]1(C)O.
What is the InChIKey of 2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one?
The InChIKey is HFVIFCZGMICPRP-XIKOKIGWSA-N. The full InChI is InChI=1S/C18H21NO4/c1-3-12-11-19(9-8-18(12,2)22)17(21)16-10-14(20)13-6-4-5-7-15(13)23-16/h4-7,10,12,22H,3,8-9,11H2,1-2H3/t12-,18+/m1/s1.
What are the key properties of 2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one?
2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one has a molecular weight of 315.37 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-ethyl-4-hydroxy-4-methylpiperidine-1-carbonyl]chromen-4-one is sourced from PubChem (CID 133131947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).