methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C21H22ClNO6 — CID 8645274

IUPACmethyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@H]2COc3ccc(Cl)cc3C2)c1C
InChIInChI=1S/C21H22ClNO6/c1-10-17(21(26)27-4)11(2)23-18(10)19(24)12(3)29-20(25)14-7-13-8-15(22)5-6-16(13)28-9-14/h5-6,8,12,14,23H,7,9H2,1-4H3/t12-,14+/m0/s1
InChIKeyHNTYTVXEJZDYHL-GXTWGEPZSA-N
MW419.86 g/mol
LogP3.44
Rot. Bonds5

About methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 8645274) has the molecular formula C21H22ClNO6 and a molecular weight of 419.86 g/mol. Its IUPAC name is methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID8645274
Molecular FormulaC21H22ClNO6
Molecular Weight419.86 g/mol
Exact Mass419.11
IUPAC Namemethyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@H]2COc3ccc(Cl)cc3C2)c1C
InChIInChI=1S/C21H22ClNO6/c1-10-17(21(26)27-4)11(2)23-18(10)19(24)12(3)29-20(25)14-7-13-8-15(22)5-6-16(13)28-9-14/h5-6,8,12,14,23H,7,9H2,1-4H3/t12-,14+/m0/s1
InChIKeyHNTYTVXEJZDYHL-GXTWGEPZSA-N
XLogP3.44
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8643907
methyl (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 51514244
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8648995
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8642870
[(2R)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] (3S)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8649502
methyl 5-[(2R)-2-(5-chloro-2-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7291464
methyl 5-[(2S)-2-(2,3-dichlorobenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2557040
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] (3R)-6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 8645854
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 55420935
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
[1-(3-acetylanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621129
[1-(2-nitroanilino)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 46621606

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 8645274) is methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)[C@H](C)OC(=O)[C@H]2COc3ccc(Cl)cc3C2)c1C.
What is the InChIKey of methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is HNTYTVXEJZDYHL-GXTWGEPZSA-N. The full InChI is InChI=1S/C21H22ClNO6/c1-10-17(21(26)27-4)11(2)23-18(10)19(24)12(3)29-20(25)14-7-13-8-15(22)5-6-16(13)28-9-14/h5-6,8,12,14,23H,7,9H2,1-4H3/t12-,14+/m0/s1.
What are the key properties of methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 419.86 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2S)-2-[(3R)-6-chloro-3,4-dihydro-2H-chromene-3-carbonyl]oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 8645274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).