(3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

C13H21N3O2 — CID 114086299

IUPAC(3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)n1cncc1CN1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H21N3O2/c1-9(2)16-8-14-4-11(16)6-15-5-10(3)12(7-15)13(17)18/h4,8-10,12H,5-7H2,1-3H3,(H,17,18)/t10-,12-/m1/s1
InChIKeyKLWCISGAQADRBC-ZYHUDNBSSA-N
MW251.33 g/mol
LogP1.62
Rot. Bonds4

About (3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 114086299) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is (3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID114086299
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Name(3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)n1cncc1CN1C[C@@H](C)[C@H](C(=O)O)C1
InChIInChI=1S/C13H21N3O2/c1-9(2)16-8-14-4-11(16)6-15-5-10(3)12(7-15)13(17)18/h4,8-10,12H,5-7H2,1-3H3,(H,17,18)/t10-,12-/m1/s1
InChIKeyKLWCISGAQADRBC-ZYHUDNBSSA-N
XLogP1.62
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid (CID 114086299) is (3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is CC(C)n1cncc1CN1C[C@@H](C)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is KLWCISGAQADRBC-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)16-8-14-4-11(16)6-15-5-10(3)12(7-15)13(17)18/h4,8-10,12H,5-7H2,1-3H3,(H,17,18)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 251.33 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-methyl-1-[(3-propan-2-ylimidazol-4-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 114086299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).