methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate

C19H24FN3O6 — CID 7663593

IUPACmethyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOCC(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@H]1C(=O)N[C@H](C)C(=O)OC
InChIInChI=1S/C19H24FN3O6/c1-12(19(27)29-3)21-17(25)15-10-22(7-8-23(15)16(24)11-28-2)18(26)13-5-4-6-14(20)9-13/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,21,25)/t12-,15+/m1/s1
InChIKeyORBYSQZNOHMFCT-DOMZBBRYSA-N
MW409.41 g/mol
LogP-0.20
Rot. Bonds6

About methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate

methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate (PubChem CID 7663593) has the molecular formula C19H24FN3O6 and a molecular weight of 409.41 g/mol. Its IUPAC name is methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate
PubChem CID7663593
Molecular FormulaC19H24FN3O6
Molecular Weight409.41 g/mol
Exact Mass409.16
IUPAC Namemethyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate
SMILESCOCC(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@H]1C(=O)N[C@H](C)C(=O)OC
InChIInChI=1S/C19H24FN3O6/c1-12(19(27)29-3)21-17(25)15-10-22(7-8-23(15)16(24)11-28-2)18(26)13-5-4-6-14(20)9-13/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,21,25)/t12-,15+/m1/s1
InChIKeyORBYSQZNOHMFCT-DOMZBBRYSA-N
XLogP-0.20
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.41
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate?
The IUPAC name of methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate (CID 7663593) is methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate.
What is the SMILES notation for methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate?
The canonical SMILES for methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate is COCC(=O)N1CCN(C(=O)c2cccc(F)c2)C[C@H]1C(=O)N[C@H](C)C(=O)OC.
What is the InChIKey of methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate?
The InChIKey is ORBYSQZNOHMFCT-DOMZBBRYSA-N. The full InChI is InChI=1S/C19H24FN3O6/c1-12(19(27)29-3)21-17(25)15-10-22(7-8-23(15)16(24)11-28-2)18(26)13-5-4-6-14(20)9-13/h4-6,9,12,15H,7-8,10-11H2,1-3H3,(H,21,25)/t12-,15+/m1/s1.
What are the key properties of methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate?
methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate has a molecular weight of 409.41 g/mol, XLogP of -0.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-[[(2S)-4-(3-fluorobenzoyl)-1-(2-methoxyacetyl)piperazine-2-carbonyl]amino]propanoate is sourced from PubChem (CID 7663593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).