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

C20H20ClNO4 — CID 8642870

IUPAC[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2COc3ccc(Cl)cc3C2)cc1
InChIInChI=1S/C20H20ClNO4/c1-12-3-6-17(7-4-12)22-19(23)13(2)26-20(24)15-9-14-10-16(21)5-8-18(14)25-11-15/h3-8,10,13,15H,9,11H2,1-2H3,(H,22,23)/t13-,15+/m1/s1
InChIKeyYLCAEOXEZZGUHO-HIFRSBDPSA-N
MW373.84 g/mol
LogP3.77
Rot. Bonds4

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

[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (PubChem CID 8642870) has the molecular formula C20H20ClNO4 and a molecular weight of 373.84 g/mol. Its IUPAC name is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
PubChem CID8642870
Molecular FormulaC20H20ClNO4
Molecular Weight373.84 g/mol
Exact Mass373.11
IUPAC Name[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
SMILESCc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2COc3ccc(Cl)cc3C2)cc1
InChIInChI=1S/C20H20ClNO4/c1-12-3-6-17(7-4-12)22-19(23)13(2)26-20(24)15-9-14-10-16(21)5-8-18(14)25-11-15/h3-8,10,13,15H,9,11H2,1-2H3,(H,22,23)/t13-,15+/m1/s1
InChIKeyYLCAEOXEZZGUHO-HIFRSBDPSA-N
XLogP3.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate with MolForge

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Related Compounds

[1-(3-acetylanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621129
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8641928
[(2R)-1-[(5-chloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643971
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8649502
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420935
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648995
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643620
[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621606
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645854
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46638797
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
[1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl] 3,4-dihydro-2H-chromene-3-carboxylate
CID 46639267

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The IUPAC name of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate (CID 8642870) is [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is Cc1ccc(NC(=O)[C@@H](C)OC(=O)[C@@H]2COc3ccc(Cl)cc3C2)cc1.
What is the InChIKey of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
The InChIKey is YLCAEOXEZZGUHO-HIFRSBDPSA-N. The full InChI is InChI=1S/C20H20ClNO4/c1-12-3-6-17(7-4-12)22-19(23)13(2)26-20(24)15-9-14-10-16(21)5-8-18(14)25-11-15/h3-8,10,13,15H,9,11H2,1-2H3,(H,22,23)/t13-,15+/m1/s1.
What are the key properties of [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate?
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate has a molecular weight of 373.84 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate is sourced from PubChem (CID 8642870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).