4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid

C22H36FN3O6 — CID 59205329

IUPAC4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid
SMILESCN(C)C(=O)[C@@H](C1CCC(C(=O)O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H36FN3O6/c1-22(2,3)32-21(31)24-17(19(28)26-11-10-15(23)12-26)16(18(27)25(4)5)13-6-8-14(9-7-13)20(29)30/h13-17H,6-12H2,1-5H3,(H,24,31)(H,29,30)/t13?,14?,15-,16-,17-/m0/s1
InChIKeyBOYPXBBNXMCWEH-YOTSKQKMSA-N
MW457.54 g/mol
LogP2.05
Rot. Bonds6

About 4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid

4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 59205329) has the molecular formula C22H36FN3O6 and a molecular weight of 457.54 g/mol. Its IUPAC name is 4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid
PubChem CID59205329
Molecular FormulaC22H36FN3O6
Molecular Weight457.54 g/mol
Exact Mass457.26
IUPAC Name4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid
SMILESCN(C)C(=O)[C@@H](C1CCC(C(=O)O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C22H36FN3O6/c1-22(2,3)32-21(31)24-17(19(28)26-11-10-15(23)12-26)16(18(27)25(4)5)13-6-8-14(9-7-13)20(29)30/h13-17H,6-12H2,1-5H3,(H,24,31)(H,29,30)/t13?,14?,15-,16-,17-/m0/s1
InChIKeyBOYPXBBNXMCWEH-YOTSKQKMSA-N
XLogP2.05
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid (CID 59205329) is 4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid is CN(C)C(=O)[C@@H](C1CCC(C(=O)O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of 4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is BOYPXBBNXMCWEH-YOTSKQKMSA-N. The full InChI is InChI=1S/C22H36FN3O6/c1-22(2,3)32-21(31)24-17(19(28)26-11-10-15(23)12-26)16(18(27)25(4)5)13-6-8-14(9-7-13)20(29)30/h13-17H,6-12H2,1-5H3,(H,24,31)(H,29,30)/t13?,14?,15-,16-,17-/m0/s1.
What are the key properties of 4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid?
4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 457.54 g/mol, XLogP of 2.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-1-(dimethylamino)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-1,4-dioxobutan-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59205329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).