fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate

C18H28FN3O7 — CID 143625761

IUPACfluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate
SMILESC=CC(C)C(NC(=O)C1CC(O)CN1C(=O)CNC(=O)OC(C)(C)C)C(=O)OF
InChIInChI=1S/C18H28FN3O7/c1-6-10(2)14(16(26)29-19)21-15(25)12-7-11(23)9-22(12)13(24)8-20-17(27)28-18(3,4)5/h6,10-12,14,23H,1,7-9H2,2-5H3,(H,20,27)(H,21,25)
InChIKeyJPAYAOXXSZRMMZ-UHFFFAOYSA-N
MW417.43 g/mol
LogP0.21
Rot. Bonds7

About fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate

fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate (PubChem CID 143625761) has the molecular formula C18H28FN3O7 and a molecular weight of 417.43 g/mol. Its IUPAC name is fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate.

Molecular Properties

Compound Namefluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate
PubChem CID143625761
Molecular FormulaC18H28FN3O7
Molecular Weight417.43 g/mol
Exact Mass417.19
IUPAC Namefluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate
SMILESC=CC(C)C(NC(=O)C1CC(O)CN1C(=O)CNC(=O)OC(C)(C)C)C(=O)OF
InChIInChI=1S/C18H28FN3O7/c1-6-10(2)14(16(26)29-19)21-15(25)12-7-11(23)9-22(12)13(24)8-20-17(27)28-18(3,4)5/h6,10-12,14,23H,1,7-9H2,2-5H3,(H,20,27)(H,21,25)
InChIKeyJPAYAOXXSZRMMZ-UHFFFAOYSA-N
XLogP0.21
TPSA134.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate?
The IUPAC name of fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate (CID 143625761) is fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate.
What is the SMILES notation for fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate?
The canonical SMILES for fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate is C=CC(C)C(NC(=O)C1CC(O)CN1C(=O)CNC(=O)OC(C)(C)C)C(=O)OF.
What is the InChIKey of fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate?
The InChIKey is JPAYAOXXSZRMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O7/c1-6-10(2)14(16(26)29-19)21-15(25)12-7-11(23)9-22(12)13(24)8-20-17(27)28-18(3,4)5/h6,10-12,14,23H,1,7-9H2,2-5H3,(H,20,27)(H,21,25).
What are the key properties of fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate?
fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate has a molecular weight of 417.43 g/mol, XLogP of 0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-[[4-hydroxy-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyrrolidine-2-carbonyl]amino]-3-methylpent-4-enoate is sourced from PubChem (CID 143625761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).