methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate

C10H9ClF3NO3S — CID 124738906

IUPACmethyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate
SMILESCOC(=O)[C@@H](CC(F)(F)F)NC(=O)c1sccc1Cl
InChIInChI=1S/C10H9ClF3NO3S/c1-18-9(17)6(4-10(12,13)14)15-8(16)7-5(11)2-3-19-7/h2-3,6H,4H2,1H3,(H,15,16)/t6-/m1/s1
InChIKeyRTFSQSYAFAPHJI-ZCFIWIBFSA-N
MW315.70 g/mol
LogP2.63
Rot. Bonds4

About methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate

methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate (PubChem CID 124738906) has the molecular formula C10H9ClF3NO3S and a molecular weight of 315.70 g/mol. Its IUPAC name is methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate
PubChem CID124738906
Molecular FormulaC10H9ClF3NO3S
Molecular Weight315.70 g/mol
Exact Mass314.99
IUPAC Namemethyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate
SMILESCOC(=O)[C@@H](CC(F)(F)F)NC(=O)c1sccc1Cl
InChIInChI=1S/C10H9ClF3NO3S/c1-18-9(17)6(4-10(12,13)14)15-8(16)7-5(11)2-3-19-7/h2-3,6H,4H2,1H3,(H,15,16)/t6-/m1/s1
InChIKeyRTFSQSYAFAPHJI-ZCFIWIBFSA-N
XLogP2.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.70
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-chlorothiophene-2-carbonyl)amino]-3-methylbutanoate
CID 80641746
methyl 2-bromo-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
CID 103492365
(2S)-2-[(3-chlorothiophene-2-carbonyl)amino]pentanoic acid
CID 107564389
diethyl 2-[(3-chlorothiophene-2-carbonyl)amino]propanedioate
CID 80642748
(2R)-4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 107821326
methyl 2-chloro-3-[(3-chlorothiophene-2-carbonyl)amino]propanoate
CID 103492752
4-amino-2-[(3-chlorothiophene-2-carbonyl)amino]-4-oxobutanoic acid
CID 80645014
N-(1-bromo-3-methylbutan-2-yl)-3-chlorothiophene-2-carboxamide
CID 114316213
methyl 2-[(3-bromothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 47234037
3-chloro-N-(4-hydroxybutan-2-yl)thiophene-2-carboxamide
CID 83186616
methyl 3-[(3-chlorothiophene-2-carbonyl)-methylamino]-2-methylpropanoate
CID 80641870
ethyl 2-[(3-chlorothiophene-2-carbonyl)amino]acetate
CID 80641030

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate?
The IUPAC name of methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate (CID 124738906) is methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate.
What is the SMILES notation for methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate?
The canonical SMILES for methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate is COC(=O)[C@@H](CC(F)(F)F)NC(=O)c1sccc1Cl.
What is the InChIKey of methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate?
The InChIKey is RTFSQSYAFAPHJI-ZCFIWIBFSA-N. The full InChI is InChI=1S/C10H9ClF3NO3S/c1-18-9(17)6(4-10(12,13)14)15-8(16)7-5(11)2-3-19-7/h2-3,6H,4H2,1H3,(H,15,16)/t6-/m1/s1.
What are the key properties of methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate?
methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate has a molecular weight of 315.70 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[(3-chlorothiophene-2-carbonyl)amino]-4,4,4-trifluorobutanoate is sourced from PubChem (CID 124738906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).