ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate

C15H20F2N2O3 — CID 129402429

IUPACethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)NC(=O)Nc1cccc(C(F)F)c1
InChIInChI=1S/C15H20F2N2O3/c1-4-22-14(20)9(2)10(3)18-15(21)19-12-7-5-6-11(8-12)13(16)17/h5-10,13H,4H2,1-3H3,(H2,18,19,21)/t9-,10+/m1/s1
InChIKeyQKMRDUFFNBHBPC-ZJUUUORDSA-N
MW314.33 g/mol
LogP3.33
Rot. Bonds6

About ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate

ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate (PubChem CID 129402429) has the molecular formula C15H20F2N2O3 and a molecular weight of 314.33 g/mol. Its IUPAC name is ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate
PubChem CID129402429
Molecular FormulaC15H20F2N2O3
Molecular Weight314.33 g/mol
Exact Mass314.14
IUPAC Nameethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate
SMILESCCOC(=O)[C@H](C)[C@H](C)NC(=O)Nc1cccc(C(F)F)c1
InChIInChI=1S/C15H20F2N2O3/c1-4-22-14(20)9(2)10(3)18-15(21)19-12-7-5-6-11(8-12)13(16)17/h5-10,13H,4H2,1-3H3,(H2,18,19,21)/t9-,10+/m1/s1
InChIKeyQKMRDUFFNBHBPC-ZJUUUORDSA-N
XLogP3.33
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.33
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S,3S)-3-[(3-fluorophenyl)carbamoylamino]-2-methylbutanoate
CID 99783914
ethyl (2R,3S)-3-(1H-indol-5-ylcarbamoylamino)-2-methylbutanoate
CID 124625330
1-[3-(1-hydroxyethyl)phenyl]-3-(3-methylpentan-2-yl)urea
CID 61466439
1-[3-(difluoromethyl)phenyl]-3-[(1S)-1-pyridin-4-ylpropyl]urea
CID 97318670
1-(3-ethylpentan-2-yl)-3-[3-(1-hydroxyethyl)phenyl]urea
CID 63836496
ethyl 2-[(3-propan-2-ylphenyl)carbamoylamino]acetate
CID 43385028
diethyl 2-[(3-chlorophenyl)carbamoylamino]propanedioate
CID 110495007
2-amino-N-[3-(difluoromethyl)phenyl]propanamide;hydrochloride
CID 119314355
ethyl 2-[3-(difluoromethyl)phenyl]-2-(propan-2-ylamino)acetate
CID 113328818
1-propan-2-yl-3-(3-propan-2-ylphenyl)urea
CID 47173712
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
1-[3-(difluoromethyl)phenyl]-3-[(2R)-1-(1,3,5-trimethylpyrazol-4-yl)propan-2-yl]urea
CID 97318672

Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate?
The IUPAC name of ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate (CID 129402429) is ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate.
What is the SMILES notation for ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate?
The canonical SMILES for ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate is CCOC(=O)[C@H](C)[C@H](C)NC(=O)Nc1cccc(C(F)F)c1.
What is the InChIKey of ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate?
The InChIKey is QKMRDUFFNBHBPC-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H20F2N2O3/c1-4-22-14(20)9(2)10(3)18-15(21)19-12-7-5-6-11(8-12)13(16)17/h5-10,13H,4H2,1-3H3,(H2,18,19,21)/t9-,10+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate?
ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate has a molecular weight of 314.33 g/mol, XLogP of 3.33, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-[[3-(difluoromethyl)phenyl]carbamoylamino]-2-methylbutanoate is sourced from PubChem (CID 129402429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).