methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate

C18H26FN3O3 — CID 2012778

IUPACmethyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)OC
InChIInChI=1S/C18H26FN3O3/c1-4-13(2)16(17(23)25-3)20-18(24)22-11-9-21(10-12-22)15-7-5-14(19)6-8-15/h5-8,13,16H,4,9-12H2,1-3H3,(H,20,24)/t13-,16+/m1/s1
InChIKeyLLLPBMAXXYTAJB-CJNGLKHVSA-N
MW351.42 g/mol
LogP2.24
Rot. Bonds5

About methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate

methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate (PubChem CID 2012778) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
PubChem CID2012778
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Namemethyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@@H](C)[C@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)OC
InChIInChI=1S/C18H26FN3O3/c1-4-13(2)16(17(23)25-3)20-18(24)22-11-9-21(10-12-22)15-7-5-14(19)6-8-15/h5-8,13,16H,4,9-12H2,1-3H3,(H,20,24)/t13-,16+/m1/s1
InChIKeyLLLPBMAXXYTAJB-CJNGLKHVSA-N
XLogP2.24
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

methyl (2S,3S)-3-methyl-2-[[4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl]amino]pentanoate
CID 40576416
methyl (2R,3S)-2-[(4-acetylpiperazine-1-carbonyl)amino]-3-methylpentanoate
CID 92508435
methyl (2S)-2-[[4-(4-iodophenyl)piperazine-1-carbonyl]amino]-3-methylbutanoate
CID 58412987
methyl 2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-phenylpropanoate
CID 3268160
methyl (2S)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-4-methylsulfanylbutanoate
CID 7584210
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 3-methyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 42898609
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylbutanoate
CID 79413715
4-[4-(4-fluorophenyl)phenyl]-N-[(2R,3S)-3-hydroxy-1-(hydroxyamino)-1-oxobutan-2-yl]piperazine-1-carboxamide
CID 88903708
4-(4-fluorophenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]piperazine-1-carboxamide
CID 52900769
4-(4-fluorophenyl)-N-(1-oxo-1-pyrrolidin-1-ylpropan-2-yl)piperazine-1-carboxamide
CID 53370215
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
methyl 3-[4-(4-fluorophenyl)piperazin-1-yl]-2-methylpropanoate
CID 43398425

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate (CID 2012778) is methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate is CC[C@@H](C)[C@H](NC(=O)N1CCN(c2ccc(F)cc2)CC1)C(=O)OC.
What is the InChIKey of methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate?
The InChIKey is LLLPBMAXXYTAJB-CJNGLKHVSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-4-13(2)16(17(23)25-3)20-18(24)22-11-9-21(10-12-22)15-7-5-14(19)6-8-15/h5-8,13,16H,4,9-12H2,1-3H3,(H,20,24)/t13-,16+/m1/s1.
What are the key properties of methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate?
methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate has a molecular weight of 351.42 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3R)-2-[[4-(4-fluorophenyl)piperazine-1-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 2012778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).