(3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid

C18H29N3O2 — CID 72916874

IUPAC(3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2cnc(CC3CCCC3)[nH]2)C[C@H]1C(=O)O
InChIInChI=1S/C18H29N3O2/c1-2-5-14-10-21(12-16(14)18(22)23)11-15-9-19-17(20-15)8-13-6-3-4-7-13/h9,13-14,16H,2-8,10-12H2,1H3,(H,19,20)(H,22,23)/t14-,16-/m1/s1
InChIKeyUOZRQBUUHOZDHO-GDBMZVCRSA-N
MW319.45 g/mol
LogP3.08
Rot. Bonds7

About (3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 72916874) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid
PubChem CID72916874
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(Cc2cnc(CC3CCCC3)[nH]2)C[C@H]1C(=O)O
InChIInChI=1S/C18H29N3O2/c1-2-5-14-10-21(12-16(14)18(22)23)11-15-9-19-17(20-15)8-13-6-3-4-7-13/h9,13-14,16H,2-8,10-12H2,1H3,(H,19,20)(H,22,23)/t14-,16-/m1/s1
InChIKeyUOZRQBUUHOZDHO-GDBMZVCRSA-N
XLogP3.08
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid (CID 72916874) is (3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(Cc2cnc(CC3CCCC3)[nH]2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is UOZRQBUUHOZDHO-GDBMZVCRSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-2-5-14-10-21(12-16(14)18(22)23)11-15-9-19-17(20-15)8-13-6-3-4-7-13/h9,13-14,16H,2-8,10-12H2,1H3,(H,19,20)(H,22,23)/t14-,16-/m1/s1.
What are the key properties of (3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 319.45 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[2-(cyclopentylmethyl)-1H-imidazol-5-yl]methyl]-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72916874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).