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

C20H33FN2O5 — CID 59205325

IUPAC4-[(2S,3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid
SMILESC[C@@H](C1CCC(C(=O)O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H33FN2O5/c1-12(13-5-7-14(8-6-13)18(25)26)16(22-19(27)28-20(2,3)4)17(24)23-10-9-15(21)11-23/h12-16H,5-11H2,1-4H3,(H,22,27)(H,25,26)/t12-,13?,14?,15-,16-/m0/s1
InChIKeyCBFYVNUIFFWOHB-WVTZPBJPSA-N
MW400.49 g/mol
LogP2.98
Rot. Bonds5

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

4-[(2S,3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 59205325) has the molecular formula C20H33FN2O5 and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[(2S,3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S,3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid
PubChem CID59205325
Molecular FormulaC20H33FN2O5
Molecular Weight400.49 g/mol
Exact Mass400.24
IUPAC Name4-[(2S,3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid
SMILESC[C@@H](C1CCC(C(=O)O)CC1)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C20H33FN2O5/c1-12(13-5-7-14(8-6-13)18(25)26)16(22-19(27)28-20(2,3)4)17(24)23-10-9-15(21)11-23/h12-16H,5-11H2,1-4H3,(H,22,27)(H,25,26)/t12-,13?,14?,15-,16-/m0/s1
InChIKeyCBFYVNUIFFWOHB-WVTZPBJPSA-N
XLogP2.98
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2S,3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid (CID 59205325) is 4-[(2S,3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2S,3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2S,3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid is C[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)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid?
The InChIKey is CBFYVNUIFFWOHB-WVTZPBJPSA-N. The full InChI is InChI=1S/C20H33FN2O5/c1-12(13-5-7-14(8-6-13)18(25)26)16(22-19(27)28-20(2,3)4)17(24)23-10-9-15(21)11-23/h12-16H,5-11H2,1-4H3,(H,22,27)(H,25,26)/t12-,13?,14?,15-,16-/m0/s1.
What are the key properties of 4-[(2S,3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid?
4-[(2S,3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 400.49 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3S)-4-[(3S)-3-fluoropyrrolidin-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutan-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 59205325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).