methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate

C17H18FN3O3 — CID 75434004

IUPACmethyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3O3/c1-24-15(22)14(8-13-9-19-10-20-13)21-16(23)17(6-7-17)11-2-4-12(18)5-3-11/h2-5,9-10,14H,6-8H2,1H3,(H,19,20)(H,21,23)/t14-/m0/s1
InChIKeyICJWLIFJZXGRLW-AWEZNQCLSA-N
MW331.35 g/mol
LogP1.48
Rot. Bonds6

About methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 75434004) has the molecular formula C17H18FN3O3 and a molecular weight of 331.35 g/mol. Its IUPAC name is methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID75434004
Molecular FormulaC17H18FN3O3
Molecular Weight331.35 g/mol
Exact Mass331.13
IUPAC Namemethyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1(c2ccc(F)cc2)CC1
InChIInChI=1S/C17H18FN3O3/c1-24-15(22)14(8-13-9-19-10-20-13)21-16(23)17(6-7-17)11-2-4-12(18)5-3-11/h2-5,9-10,14H,6-8H2,1H3,(H,19,20)(H,21,23)/t14-/m0/s1
InChIKeyICJWLIFJZXGRLW-AWEZNQCLSA-N
XLogP1.48
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.35
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate (CID 75434004) is methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)C1(c2ccc(F)cc2)CC1.
What is the InChIKey of methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is ICJWLIFJZXGRLW-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H18FN3O3/c1-24-15(22)14(8-13-9-19-10-20-13)21-16(23)17(6-7-17)11-2-4-12(18)5-3-11/h2-5,9-10,14H,6-8H2,1H3,(H,19,20)(H,21,23)/t14-/m0/s1.
What are the key properties of methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 331.35 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 75434004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).