methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate

C9H16F3NO2 — CID 169193993

IUPACmethyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate
SMILESCOC(=O)C[C@H](C)N(C)[C@@H](C)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(5-8(14)15-4)13(3)7(2)9(10,11)12/h6-7H,5H2,1-4H3/t6-,7-/m0/s1
InChIKeyLNIOESZJTHNVKB-BQBZGAKWSA-N
MW227.23 g/mol
LogP1.82
Rot. Bonds4

About methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate

methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate (PubChem CID 169193993) has the molecular formula C9H16F3NO2 and a molecular weight of 227.23 g/mol. Its IUPAC name is methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate
PubChem CID169193993
Molecular FormulaC9H16F3NO2
Molecular Weight227.23 g/mol
Exact Mass227.11
IUPAC Namemethyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate
SMILESCOC(=O)C[C@H](C)N(C)[C@@H](C)C(F)(F)F
InChIInChI=1S/C9H16F3NO2/c1-6(5-8(14)15-4)13(3)7(2)9(10,11)12/h6-7H,5H2,1-4H3/t6-,7-/m0/s1
InChIKeyLNIOESZJTHNVKB-BQBZGAKWSA-N
XLogP1.82
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl 3-(diethylamino)-2,3,3-trifluoropropanoate
CID 134893756
N-Methyl-beta-aminobutyric acid, N-trifluoroacetyl-, n-butyl ester
CID 85914357
Methyl 3-(diethylamino)butanoate
CID 118094
2,2,3,3,4,4,4-Heptafluorobutyl 3-(dibutylamino)propanoate
CID 59012981
2,2,2-Trifluoroethyl 3-(dipropylamino)propanoate
CID 59204021
2,2,2-Trifluoroethyl 3-(diethylamino)propanoate
CID 59204042
2,2,3,3,4,4-Hexafluorobutyl 3-(dibutylamino)propanoate
CID 88882346
Methyl 3-(dimethylamino)-4,4,4-trifluorobutanoate
CID 123470006
Methyl 4,4,4-trifluoro-3-[methyl(propan-2-yl)amino]butanoate
CID 140629531
Methyl 4,4,4-trifluoro-3-(propan-2-ylamino)butanoate
CID 140629543
methyl 3-(N,N-diisopropylamino)propionate
CID 11636953
Ethyl 3-(azetidin-1-yl)-4,4,4-trifluorobutanoate
CID 53419041

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate?
The IUPAC name of methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate (CID 169193993) is methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate.
What is the SMILES notation for methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate?
The canonical SMILES for methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate is COC(=O)C[C@H](C)N(C)[C@@H](C)C(F)(F)F.
What is the InChIKey of methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate?
The InChIKey is LNIOESZJTHNVKB-BQBZGAKWSA-N. The full InChI is InChI=1S/C9H16F3NO2/c1-6(5-8(14)15-4)13(3)7(2)9(10,11)12/h6-7H,5H2,1-4H3/t6-,7-/m0/s1.
What are the key properties of methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate?
methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate has a molecular weight of 227.23 g/mol, XLogP of 1.82, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[methyl-[(2S)-1,1,1-trifluoropropan-2-yl]amino]butanoate is sourced from PubChem (CID 169193993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).