methyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate

C13H21N3O3 — CID 99822568

IUPACmethyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)CN1Cc1nccn1C(C)C
InChIInChI=1S/C13H21N3O3/c1-9(2)16-5-4-14-12(16)8-15-7-10(17)6-11(15)13(18)19-3/h4-5,9-11,17H,6-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyCMHPKUISWKVTPJ-GHMZBOCLSA-N
MW267.33 g/mol
LogP0.57
Rot. Bonds4

About methyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate

methyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 99822568) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is methyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID99822568
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Namemethyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](O)CN1Cc1nccn1C(C)C
InChIInChI=1S/C13H21N3O3/c1-9(2)16-5-4-14-12(16)8-15-7-10(17)6-11(15)13(18)19-3/h4-5,9-11,17H,6-8H2,1-3H3/t10-,11-/m1/s1
InChIKeyCMHPKUISWKVTPJ-GHMZBOCLSA-N
XLogP0.57
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate (CID 99822568) is methyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](O)CN1Cc1nccn1C(C)C.
What is the InChIKey of methyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is CMHPKUISWKVTPJ-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-9(2)16-5-4-14-12(16)8-15-7-10(17)6-11(15)13(18)19-3/h4-5,9-11,17H,6-8H2,1-3H3/t10-,11-/m1/s1.
What are the key properties of methyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate?
methyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 267.33 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R)-4-hydroxy-1-[(1-propan-2-ylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 99822568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).