ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate

C16H20FNO4 — CID 163413081

IUPACethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)COC1CC1)c1cccc(F)c1
InChIInChI=1S/C16H20FNO4/c1-2-21-16(20)9-14(11-4-3-5-12(17)8-11)18-15(19)10-22-13-6-7-13/h3-5,8,13-14H,2,6-7,9-10H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyACCHZQOOPWDMKF-AWEZNQCLSA-N
MW309.34 g/mol
LogP2.12
Rot. Bonds8

About ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate

ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate (PubChem CID 163413081) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Nameethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate
PubChem CID163413081
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Nameethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate
SMILESCCOC(=O)C[C@H](NC(=O)COC1CC1)c1cccc(F)c1
InChIInChI=1S/C16H20FNO4/c1-2-21-16(20)9-14(11-4-3-5-12(17)8-11)18-15(19)10-22-13-6-7-13/h3-5,8,13-14H,2,6-7,9-10H2,1H3,(H,18,19)/t14-/m0/s1
InChIKeyACCHZQOOPWDMKF-AWEZNQCLSA-N
XLogP2.12
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (3S)-3-(3-fluorophenyl)-3-(1H-indole-3-carbonylamino)propanoate
CID 163773254
4-[[(1R)-1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-4-oxobutanoate
CID 7316365
ethyl (3R)-3-(4-bromo-3-fluorophenyl)-3-[(3-ethoxy-3-oxopropanoyl)amino]propanoate
CID 178130021
ethyl 3-[(3-fluorobenzoyl)amino]-3-(4-methylphenyl)propanoate
CID 3534137
methyl 3-[(2-cyclohexyloxyacetyl)amino]-3-(3,4-dimethoxyphenyl)propanoate
CID 55776096
ethyl 2-(cyclopentylamino)-2-(3-fluorophenyl)acetate
CID 54892911
methyl (3S)-3-amino-3-(3-fluorophenyl)propanoate
CID 7277827
methyl 3-(3-fluorophenyl)-3-[[2-[4-(4-fluorophenyl)piperazin-1-yl]acetyl]amino]propanoate
CID 2768265
ethyl 3-(4-fluorophenyl)-3-(3-piperidin-4-ylbutanoylamino)propanoate
CID 119755362
methyl 2-cyclopropyloxy-2-(3-fluorophenyl)acetate
CID 170961786
ethyl (3S)-3-[(4,4-difluorocyclohexanecarbonyl)amino]-3-phenylpropanoate
CID 10131981
(Z)-4-[[1-(3-fluorophenyl)-3-methoxy-3-oxopropyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 51361765

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate?
The IUPAC name of ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate (CID 163413081) is ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate.
What is the SMILES notation for ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate?
The canonical SMILES for ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate is CCOC(=O)C[C@H](NC(=O)COC1CC1)c1cccc(F)c1.
What is the InChIKey of ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate?
The InChIKey is ACCHZQOOPWDMKF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-2-21-16(20)9-14(11-4-3-5-12(17)8-11)18-15(19)10-22-13-6-7-13/h3-5,8,13-14H,2,6-7,9-10H2,1H3,(H,18,19)/t14-/m0/s1.
What are the key properties of ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate?
ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate has a molecular weight of 309.34 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-[(2-cyclopropyloxyacetyl)amino]-3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 163413081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).