methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate

C28H38Cl2F2N2O4 — CID 160897341

IUPACmethane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate
SMILESC.C.COC(=O)[C@@]1(C)CCN(c2ccc(Cl)c(F)c2)C1.COC(=O)[C@]1(C)CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/2C13H15ClFNO2.2CH4/c2*1-13(12(17)18-2)5-6-16(8-13)9-3-4-10(14)11(15)7-9;;/h2*3-4,7H,5-6,8H2,1-2H3;2*1H4/t2*13-;;/m10../s1
InChIKeySPAVVIOLYRZZGA-XMJBXFDUSA-N
MW575.52 g/mol
LogP7.01
Rot. Bonds4

About methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate

methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate (PubChem CID 160897341) has the molecular formula C28H38Cl2F2N2O4 and a molecular weight of 575.52 g/mol. Its IUPAC name is methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate
PubChem CID160897341
Molecular FormulaC28H38Cl2F2N2O4
Molecular Weight575.52 g/mol
Exact Mass574.22
IUPAC Namemethane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate
SMILESC.C.COC(=O)[C@@]1(C)CCN(c2ccc(Cl)c(F)c2)C1.COC(=O)[C@]1(C)CCN(c2ccc(Cl)c(F)c2)C1
InChIInChI=1S/2C13H15ClFNO2.2CH4/c2*1-13(12(17)18-2)5-6-16(8-13)9-3-4-10(14)11(15)7-9;;/h2*3-4,7H,5-6,8H2,1-2H3;2*1H4/t2*13-;;/m10../s1
InChIKeySPAVVIOLYRZZGA-XMJBXFDUSA-N
XLogP7.01
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.52
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 155312513
1-(3-chloro-4-methylphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013215
methyl 1-(4-chlorophenyl)-3-hydroxypyrrolidine-3-carboxylate
CID 122579158
methyl 1-(6-chloro-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 133362813
methyl 3-methyl-1-pyrimidin-2-ylpyrrolidine-3-carboxylate
CID 133362806
1-(3,4-dimethoxyphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013232
1-(3-chloro-4-formylphenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106318881
tert-butyl 6-(4-chloro-3-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 142586786
1-(4-carbamoyl-3-chlorophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55165768
1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124130
methyl 1-(6-amino-2-pyridinyl)-3-methylpyrrolidine-3-carboxylate
CID 156540993
methyl 4-[(8aS)-8a-methyl-1,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrazin-2-yl]-2-fluorobenzoate
CID 138613069

Frequently Asked Questions

What is the IUPAC name of methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate (CID 160897341) is methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate is C.C.COC(=O)[C@@]1(C)CCN(c2ccc(Cl)c(F)c2)C1.COC(=O)[C@]1(C)CCN(c2ccc(Cl)c(F)c2)C1.
What is the InChIKey of methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate?
The InChIKey is SPAVVIOLYRZZGA-XMJBXFDUSA-N. The full InChI is InChI=1S/2C13H15ClFNO2.2CH4/c2*1-13(12(17)18-2)5-6-16(8-13)9-3-4-10(14)11(15)7-9;;/h2*3-4,7H,5-6,8H2,1-2H3;2*1H4/t2*13-;;/m10../s1.
What are the key properties of methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate?
methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate has a molecular weight of 575.52 g/mol, XLogP of 7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl (3S)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate;methyl (3R)-1-(4-chloro-3-fluorophenyl)-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 160897341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).