(4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C16H25N3O4 — CID 146435865

IUPAC(4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cn(C[C@H]2CC(C(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2C)cn1
InChIInChI=1S/C16H25N3O4/c1-10-7-18(9-17-10)8-12-6-13(14(20)21)19(11(12)2)15(22)23-16(3,4)5/h7,9,11-13H,6,8H2,1-5H3,(H,20,21)/t11-,12-,13?/m1/s1
InChIKeyGSEISDXWIVDJAW-ZNRZSNADSA-N
MW323.39 g/mol
LogP2.29
Rot. Bonds3

About (4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 146435865) has the molecular formula C16H25N3O4 and a molecular weight of 323.39 g/mol. Its IUPAC name is (4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID146435865
Molecular FormulaC16H25N3O4
Molecular Weight323.39 g/mol
Exact Mass323.18
IUPAC Name(4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCc1cn(C[C@H]2CC(C(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2C)cn1
InChIInChI=1S/C16H25N3O4/c1-10-7-18(9-17-10)8-12-6-13(14(20)21)19(11(12)2)15(22)23-16(3,4)5/h7,9,11-13H,6,8H2,1-5H3,(H,20,21)/t11-,12-,13?/m1/s1
InChIKeyGSEISDXWIVDJAW-ZNRZSNADSA-N
XLogP2.29
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 146435865) is (4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is Cc1cn(C[C@H]2CC(C(=O)O)N(C(=O)OC(C)(C)C)[C@@H]2C)cn1.
What is the InChIKey of (4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is GSEISDXWIVDJAW-ZNRZSNADSA-N. The full InChI is InChI=1S/C16H25N3O4/c1-10-7-18(9-17-10)8-12-6-13(14(20)21)19(11(12)2)15(22)23-16(3,4)5/h7,9,11-13H,6,8H2,1-5H3,(H,20,21)/t11-,12-,13?/m1/s1.
What are the key properties of (4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 323.39 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-5-methyl-4-[(4-methylimidazol-1-yl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 146435865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).