(2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid

C15H18N4O4 — CID 70743530

IUPAC(2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid
SMILESN[C@H]1C[C@@H](C(=O)O)N(C(=O)COCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C15H18N4O4/c16-9-5-12(15(21)22)19(6-9)14(20)8-23-7-13-17-10-3-1-2-4-11(10)18-13/h1-4,9,12H,5-8,16H2,(H,17,18)(H,21,22)/t9-,12-/m0/s1
InChIKeyJGJCFNJOWCTWKO-CABZTGNLSA-N
MW318.33 g/mol
LogP0.09
Rot. Bonds5

About (2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 70743530) has the molecular formula C15H18N4O4 and a molecular weight of 318.33 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID70743530
Molecular FormulaC15H18N4O4
Molecular Weight318.33 g/mol
Exact Mass318.13
IUPAC Name(2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid
SMILESN[C@H]1C[C@@H](C(=O)O)N(C(=O)COCc2nc3ccccc3[nH]2)C1
InChIInChI=1S/C15H18N4O4/c16-9-5-12(15(21)22)19(6-9)14(20)8-23-7-13-17-10-3-1-2-4-11(10)18-13/h1-4,9,12H,5-8,16H2,(H,17,18)(H,21,22)/t9-,12-/m0/s1
InChIKeyJGJCFNJOWCTWKO-CABZTGNLSA-N
XLogP0.09
TPSA121.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1H-benzimidazol-2-ylmethoxy)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72884913
4-amino-1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 143148082
4-(1H-benzimidazol-2-ylmethyl)cyclohexane-1-carboxylic acid
CID 18378994
1-[3-(1H-benzimidazol-2-yl)propanoyl]-2-methylpiperidine-4-carboxylic acid
CID 167883500
1H-benzimidazol-2-ylmethyl propanoate
CID 20738516
1H-benzimidazol-2-ylmethyl 2-sulfanylacetate
CID 168757870
2-(1H-benzimidazol-2-ylmethoxy)-1-[2-(methoxymethyl)-6,7-dihydro-4H-[1,3]oxazolo[4,5-c]pyridin-5-yl]ethanone
CID 169414516
1H-benzimidazol-2-ylmethyl (2R)-2-hydroxy-2-phenylacetate
CID 54117678
2-[(6-fluoro-1H-benzimidazol-2-yl)methoxy]-1-[(4R)-4-hydroxy-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 96576705
2-(1H-benzimidazol-2-ylmethoxy)-1-[(4R,5R)-4-methoxy-7-azaspiro[4.5]decan-7-yl]ethanone
CID 164695031
1-[(3R)-3-(1H-benzimidazol-2-yl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 95896011
N-[(3aR,5S,6S,7aS)-6-hydroxy-2,3,3a,4,5,6,7,7a-octahydro-1H-isoindol-5-yl]-2-(1H-benzimidazol-2-ylmethoxy)acetamide;dihydrochloride
CID 172911746

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid (CID 70743530) is (2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid is N[C@H]1C[C@@H](C(=O)O)N(C(=O)COCc2nc3ccccc3[nH]2)C1.
What is the InChIKey of (2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JGJCFNJOWCTWKO-CABZTGNLSA-N. The full InChI is InChI=1S/C15H18N4O4/c16-9-5-12(15(21)22)19(6-9)14(20)8-23-7-13-17-10-3-1-2-4-11(10)18-13/h1-4,9,12H,5-8,16H2,(H,17,18)(H,21,22)/t9-,12-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 318.33 g/mol, XLogP of 0.09, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[2-(1H-benzimidazol-2-ylmethoxy)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70743530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).