(2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

C22H33FN2O5 — CID 176629218

IUPAC(2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC1CC2CC(C)CC([C@H](NC(=O)C3(F)CC3)C(=O)N3C[C@H](O)C[C@H]3C(=O)O)(C1)C2
InChIInChI=1S/C22H33FN2O5/c1-12-5-14-6-13(2)9-21(8-12,10-14)17(24-20(30)22(23)3-4-22)18(27)25-11-15(26)7-16(25)19(28)29/h12-17,26H,3-11H2,1-2H3,(H,24,30)(H,28,29)/t12?,13?,14?,15-,16+,17-,21?/m1/s1
InChIKeyCDTPREJUBMJAFW-PQBWXNHGSA-N
MW424.51 g/mol
LogP1.87
Rot. Bonds5

About (2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 176629218) has the molecular formula C22H33FN2O5 and a molecular weight of 424.51 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID176629218
Molecular FormulaC22H33FN2O5
Molecular Weight424.51 g/mol
Exact Mass424.24
IUPAC Name(2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESCC1CC2CC(C)CC([C@H](NC(=O)C3(F)CC3)C(=O)N3C[C@H](O)C[C@H]3C(=O)O)(C1)C2
InChIInChI=1S/C22H33FN2O5/c1-12-5-14-6-13(2)9-21(8-12,10-14)17(24-20(30)22(23)3-4-22)18(27)25-11-15(26)7-16(25)19(28)29/h12-17,26H,3-11H2,1-2H3,(H,24,30)(H,28,29)/t12?,13?,14?,15-,16+,17-,21?/m1/s1
InChIKeyCDTPREJUBMJAFW-PQBWXNHGSA-N
XLogP1.87
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze (2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 176629218) is (2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is CC1CC2CC(C)CC([C@H](NC(=O)C3(F)CC3)C(=O)N3C[C@H](O)C[C@H]3C(=O)O)(C1)C2.
What is the InChIKey of (2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is CDTPREJUBMJAFW-PQBWXNHGSA-N. The full InChI is InChI=1S/C22H33FN2O5/c1-12-5-14-6-13(2)9-21(8-12,10-14)17(24-20(30)22(23)3-4-22)18(27)25-11-15(26)7-16(25)19(28)29/h12-17,26H,3-11H2,1-2H3,(H,24,30)(H,28,29)/t12?,13?,14?,15-,16+,17-,21?/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 424.51 g/mol, XLogP of 1.87, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)-2-[(1-fluorocyclopropanecarbonyl)amino]acetyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 176629218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).