(2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C22H36F2N2O5 — CID 67357961

IUPAC(2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](N(C(=O)C(C)(C)C)C2CCC(F)(F)CC2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C22H36F2N2O5/c1-19(2,3)16(27)26(14-8-10-22(23,24)11-9-14)15-12-21(7,17(28)29)25(13-15)18(30)31-20(4,5)6/h14-15H,8-13H2,1-7H3,(H,28,29)/t15-,21-/m0/s1
InChIKeyIIRZHFWSHKVJOQ-BTYIYWSLSA-N
MW446.54 g/mol
LogP4.29
Rot. Bonds3

About (2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 67357961) has the molecular formula C22H36F2N2O5 and a molecular weight of 446.54 g/mol. Its IUPAC name is (2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID67357961
Molecular FormulaC22H36F2N2O5
Molecular Weight446.54 g/mol
Exact Mass446.26
IUPAC Name(2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H](N(C(=O)C(C)(C)C)C2CCC(F)(F)CC2)C[C@@]1(C)C(=O)O
InChIInChI=1S/C22H36F2N2O5/c1-19(2,3)16(27)26(14-8-10-22(23,24)11-9-14)15-12-21(7,17(28)29)25(13-15)18(30)31-20(4,5)6/h14-15H,8-13H2,1-7H3,(H,28,29)/t15-,21-/m0/s1
InChIKeyIIRZHFWSHKVJOQ-BTYIYWSLSA-N
XLogP4.29
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

4-hydroxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 22324599
4-(methoxymethyl)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 123649695
(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yloxypyrrolidine-2-carboxylic acid
CID 125425253
(2S,4S)-4-[(4,4-dimethylcyclohexyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66970873
(2S,4R)-4-aminooxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 90726788
(4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-ium-1-carboxylic acid
CID 91473760
tert-butyl (2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 66970916
(2R,4S)-4-ethoxy-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 125425287
(2R,4R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 66593351
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-nitrooxypyrrolidine-2-carboxylic acid
CID 91209157
(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(2-methylpropanoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66971228
(2S,4S)-4-[(4,4-dimethylcyclohexyl)-(3-hydroxy-2,2-dimethylpropanoyl)amino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 66971194

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 67357961) is (2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H](N(C(=O)C(C)(C)C)C2CCC(F)(F)CC2)C[C@@]1(C)C(=O)O.
What is the InChIKey of (2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IIRZHFWSHKVJOQ-BTYIYWSLSA-N. The full InChI is InChI=1S/C22H36F2N2O5/c1-19(2,3)16(27)26(14-8-10-22(23,24)11-9-14)15-12-21(7,17(28)29)25(13-15)18(30)31-20(4,5)6/h14-15H,8-13H2,1-7H3,(H,28,29)/t15-,21-/m0/s1.
What are the key properties of (2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 446.54 g/mol, XLogP of 4.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[(4,4-difluorocyclohexyl)-(2,2-dimethylpropanoyl)amino]-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67357961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).