methyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate

C23H25Cl2NO4 — CID 71499944

IUPACmethyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=C(NCc2ccc(Cl)cc2Cl)C[C@@H](COCc2ccccc2)O[C@H]1C
InChIInChI=1S/C23H25Cl2NO4/c1-15-22(23(27)28-2)21(26-12-17-8-9-18(24)10-20(17)25)11-19(30-15)14-29-13-16-6-4-3-5-7-16/h3-10,15,19,26H,11-14H2,1-2H3/t15-,19-/m0/s1
InChIKeyAGQQKOABGNSSSE-KXBFYZLASA-N
MW450.36 g/mol
LogP4.90
Rot. Bonds8

About methyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate

methyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate (PubChem CID 71499944) has the molecular formula C23H25Cl2NO4 and a molecular weight of 450.36 g/mol. Its IUPAC name is methyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate
PubChem CID71499944
Molecular FormulaC23H25Cl2NO4
Molecular Weight450.36 g/mol
Exact Mass449.12
IUPAC Namemethyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate
SMILESCOC(=O)C1=C(NCc2ccc(Cl)cc2Cl)C[C@@H](COCc2ccccc2)O[C@H]1C
InChIInChI=1S/C23H25Cl2NO4/c1-15-22(23(27)28-2)21(26-12-17-8-9-18(24)10-20(17)25)11-19(30-15)14-29-13-16-6-4-3-5-7-16/h3-10,15,19,26H,11-14H2,1-2H3/t15-,19-/m0/s1
InChIKeyAGQQKOABGNSSSE-KXBFYZLASA-N
XLogP4.90
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.36
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-chloro-2-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43230186
methyl 3-[(2,4-dichlorophenyl)methylamino]benzoate
CID 43217500
(2S,5S)-2-[(2,4-dichlorophenyl)methoxymethyl]-5-methyloxolane
CID 130474408
methyl 2-[5-(phenylmethoxymethyl)oxolan-2-yl]acetate
CID 72501445
methyl 5-chloro-2-(2-phenylmethoxyacetyl)benzoate
CID 146010495
methyl 5-[(2,4-dichlorophenyl)methylamino]-2-fluorobenzoate
CID 43715392
(3S,5S)-3-methyl-5-(phenylmethoxymethyl)oxolan-2-one
CID 10680435
methyl 2-[(2,4-dichlorophenyl)methylamino]-5-methylbenzoate
CID 43679189
methyl (2S,3R)-3-(phenylmethoxymethyl)oxirane-2-carboxylate
CID 101113540
2-(2,4-dichlorophenyl)-1-(2-phenylcyclopropyl)ethanone
CID 116516992
N-[(2,4-dichlorophenyl)methyl]-2-methylaniline
CID 28557135
(2R)-4-chloro-5-fluoro-2-(phenylmethoxymethyl)-2,3-dihydrofuran
CID 101027605

Frequently Asked Questions

What is the IUPAC name of methyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate?
The IUPAC name of methyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate (CID 71499944) is methyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate.
What is the SMILES notation for methyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate?
The canonical SMILES for methyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate is COC(=O)C1=C(NCc2ccc(Cl)cc2Cl)C[C@@H](COCc2ccccc2)O[C@H]1C.
What is the InChIKey of methyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate?
The InChIKey is AGQQKOABGNSSSE-KXBFYZLASA-N. The full InChI is InChI=1S/C23H25Cl2NO4/c1-15-22(23(27)28-2)21(26-12-17-8-9-18(24)10-20(17)25)11-19(30-15)14-29-13-16-6-4-3-5-7-16/h3-10,15,19,26H,11-14H2,1-2H3/t15-,19-/m0/s1.
What are the key properties of methyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate?
methyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate has a molecular weight of 450.36 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,6S)-4-[(2,4-dichlorophenyl)methylamino]-6-methyl-2-(phenylmethoxymethyl)-3,6-dihydro-2H-pyran-5-carboxylate is sourced from PubChem (CID 71499944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).