methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate

C14H18ClNO2S — CID 63919465

IUPACmethyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate
SMILESCNC(CSc1cccc(Cl)c1)(C(=O)OC)C1CC1
InChIInChI=1S/C14H18ClNO2S/c1-16-14(10-6-7-10,13(17)18-2)9-19-12-5-3-4-11(15)8-12/h3-5,8,10,16H,6-7,9H2,1-2H3
InChIKeyNFWOCUZXOCNOEJ-UHFFFAOYSA-N
MW299.82 g/mol
LogP2.97
Rot. Bonds6

About methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate

methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate (PubChem CID 63919465) has the molecular formula C14H18ClNO2S and a molecular weight of 299.82 g/mol. Its IUPAC name is methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate
PubChem CID63919465
Molecular FormulaC14H18ClNO2S
Molecular Weight299.82 g/mol
Exact Mass299.07
IUPAC Namemethyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate
SMILESCNC(CSc1cccc(Cl)c1)(C(=O)OC)C1CC1
InChIInChI=1S/C14H18ClNO2S/c1-16-14(10-6-7-10,13(17)18-2)9-19-12-5-3-4-11(15)8-12/h3-5,8,10,16H,6-7,9H2,1-2H3
InChIKeyNFWOCUZXOCNOEJ-UHFFFAOYSA-N
XLogP2.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.82
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921227
methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate
CID 55101563
methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107782150
ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921422
ethyl 2-cyclopropyl-3-(4-methoxyphenyl)sulfanyl-2-(methylamino)propanoate
CID 63917859
methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63918885
methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate
CID 63918691
3-(3-chlorophenyl)sulfanyl-2-(cyclopropylamino)-2-methylpropanamide
CID 62647394
2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid
CID 63917106
3-(3-chlorophenyl)sulfanyl-2-methyl-2-(methylamino)propan-1-ol
CID 64807962
methyl 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(methylamino)propanoate
CID 63921449
methyl 2-cyclopropyl-2-(methylamino)-3-phenoxypropanoate
CID 63919798

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate?
The IUPAC name of methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate (CID 63919465) is methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate.
What is the SMILES notation for methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate?
The canonical SMILES for methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate is CNC(CSc1cccc(Cl)c1)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate?
The InChIKey is NFWOCUZXOCNOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2S/c1-16-14(10-6-7-10,13(17)18-2)9-19-12-5-3-4-11(15)8-12/h3-5,8,10,16H,6-7,9H2,1-2H3.
What are the key properties of methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate?
methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate has a molecular weight of 299.82 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate is sourced from PubChem (CID 63919465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).