[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

C19H24ClNO4 — CID 8641537

IUPAC[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COC(=O)[C@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C19H24ClNO4/c1-12-4-3-5-13(2)21(12)18(22)11-25-19(23)15-8-14-9-16(20)6-7-17(14)24-10-15/h6-7,9,12-13,15H,3-5,8,10-11H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeySPZLSKCKQHQSHP-KCQAQPDRSA-N
MW365.86 g/mol
LogP3.22
Rot. Bonds3

About [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate

[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8641537) has the molecular formula C19H24ClNO4 and a molecular weight of 365.86 g/mol. Its IUPAC name is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8641537
Molecular FormulaC19H24ClNO4
Molecular Weight365.86 g/mol
Exact Mass365.14
IUPAC Name[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COC(=O)[C@H]1COc2ccc(Cl)cc2C1
InChIInChI=1S/C19H24ClNO4/c1-12-4-3-5-13(2)21(12)18(22)11-25-19(23)15-8-14-9-16(20)6-7-17(14)24-10-15/h6-7,9,12-13,15H,3-5,8,10-11H2,1-2H3/t12-,13-,15+/m0/s1
InChIKeySPZLSKCKQHQSHP-KCQAQPDRSA-N
XLogP3.22
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.86
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 11930628
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
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methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
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CID 8648541
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[2-(N-ethylanilino)-2-oxoethyl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641682
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CID 102563561
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Frequently Asked Questions

What is the IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8641537) is [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is C[C@H]1CCC[C@H](C)N1C(=O)COC(=O)[C@H]1COc2ccc(Cl)cc2C1.
What is the InChIKey of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is SPZLSKCKQHQSHP-KCQAQPDRSA-N. The full InChI is InChI=1S/C19H24ClNO4/c1-12-4-3-5-13(2)21(12)18(22)11-25-19(23)15-8-14-9-16(20)6-7-17(14)24-10-15/h6-7,9,12-13,15H,3-5,8,10-11H2,1-2H3/t12-,13-,15+/m0/s1.
What are the key properties of [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 365.86 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8641537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).