[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate

C18H21NO4 — CID 46610035

IUPAC[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESCC1CCCN(C(=O)COC(=O)C2=Cc3ccccc3OC2)C1
InChIInChI=1S/C18H21NO4/c1-13-5-4-8-19(10-13)17(20)12-23-18(21)15-9-14-6-2-3-7-16(14)22-11-15/h2-3,6-7,9,13H,4-5,8,10-12H2,1H3
InChIKeyWLGCJLIBAUBLGW-UHFFFAOYSA-N
MW315.37 g/mol
LogP2.26
Rot. Bonds3

About [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate

[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate (PubChem CID 46610035) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate
PubChem CID46610035
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate
SMILESCC1CCCN(C(=O)COC(=O)C2=Cc3ccccc3OC2)C1
InChIInChI=1S/C18H21NO4/c1-13-5-4-8-19(10-13)17(20)12-23-18(21)15-9-14-6-2-3-7-16(14)22-11-15/h2-3,6-7,9,13H,4-5,8,10-12H2,1H3
InChIKeyWLGCJLIBAUBLGW-UHFFFAOYSA-N
XLogP2.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2H-chromen-3-yl-[(3S)-3-methylpiperidin-1-yl]methanone
CID 36706766
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8746301
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4H-thieno[3,2-c]chromene-2-carboxylate
CID 18104061
[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-methylbenzoate
CID 2355163
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 4-benzoylbenzoate
CID 18078989
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862160
(2-oxo-2-phenothiazin-10-ylethyl) 2H-chromene-3-carboxylate
CID 8742264
[2-oxo-2-(pentan-3-ylamino)ethyl] 2H-chromene-3-carboxylate
CID 8742976
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 6-chloro-2H-chromene-3-carboxylate
CID 46641376
ethyl N-[(3S)-1-(2H-chromene-3-carbonyl)piperidin-3-yl]carbamate
CID 95311873
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-phenylmethoxybenzoate
CID 9107081
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2H-chromene-3-carboxylate
CID 8743922

Frequently Asked Questions

What is the IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate?
The IUPAC name of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate (CID 46610035) is [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate.
What is the SMILES notation for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate?
The canonical SMILES for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate is CC1CCCN(C(=O)COC(=O)C2=Cc3ccccc3OC2)C1.
What is the InChIKey of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate?
The InChIKey is WLGCJLIBAUBLGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-13-5-4-8-19(10-13)17(20)12-23-18(21)15-9-14-6-2-3-7-16(14)22-11-15/h2-3,6-7,9,13H,4-5,8,10-12H2,1H3.
What are the key properties of [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate?
[2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methylpiperidin-1-yl)-2-oxoethyl] 2H-chromene-3-carboxylate is sourced from PubChem (CID 46610035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).