cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

C19H23N3O3 — CID 122065924

IUPACcis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc2nc(C3CCCN3C(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)[nH]c2c1
InChIInChI=1S/C19H23N3O3/c1-10-6-7-11-12(9-10)21-16(20-11)13-5-4-8-22(13)17(23)14-15(18(24)25)19(14,2)3/h6-7,9,13-15H,4-5,8H2,1-3H3,(H,20,21)(H,24,25)/t13?,14-,15+/m0/s1
InChIKeyOKVRRHCFSPGWFX-NOYMGPGASA-N
MW341.41 g/mol
LogP2.89
Rot. Bonds3

About cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid

cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (PubChem CID 122065924) has the molecular formula C19H23N3O3 and a molecular weight of 341.41 g/mol. Its IUPAC name is cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
PubChem CID122065924
Molecular FormulaC19H23N3O3
Molecular Weight341.41 g/mol
Exact Mass341.17
IUPAC Namecis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid
SMILESCc1ccc2nc(C3CCCN3C(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)[nH]c2c1
InChIInChI=1S/C19H23N3O3/c1-10-6-7-11-12(9-10)21-16(20-11)13-5-4-8-22(13)17(23)14-15(18(24)25)19(14,2)3/h6-7,9,13-15H,4-5,8H2,1-3H3,(H,20,21)(H,24,25)/t13?,14-,15+/m0/s1
InChIKeyOKVRRHCFSPGWFX-NOYMGPGASA-N
XLogP2.89
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[1-(methoxymethyl)cyclobutyl]-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 96577916
[(2S)-1,4-dithian-2-yl]-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 124628586
2-[4-(hydroxymethyl)phenyl]-1-[(2S)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 95871688
3-ethoxy-1-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 70753192
isoquinolin-1-yl-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 60612000
(2-amino-4-ethyl-1,3-thiazol-5-yl)-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 70738485
[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(1-methylimidazol-4-yl)methanone
CID 124614174
1-(furan-2-yl)-2-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethane-1,2-dione
CID 99996532
[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 70710523
2-cyclopropyl-5-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-pyrimidin-6-one
CID 56885278
4-[(2R)-2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-1H-quinolin-2-one
CID 94876669
2-(6-methyl-1H-benzimidazol-2-yl)-N-[(1-phenylcyclopropyl)methyl]pyrrolidine-1-carboxamide
CID 139000386

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid (CID 122065924) is cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is Cc1ccc2nc(C3CCCN3C(=O)[C@@H]3[C@H](C(=O)O)C3(C)C)[nH]c2c1.
What is the InChIKey of cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
The InChIKey is OKVRRHCFSPGWFX-NOYMGPGASA-N. The full InChI is InChI=1S/C19H23N3O3/c1-10-6-7-11-12(9-10)21-16(20-11)13-5-4-8-22(13)17(23)14-15(18(24)25)19(14,2)3/h6-7,9,13-15H,4-5,8H2,1-3H3,(H,20,21)(H,24,25)/t13?,14-,15+/m0/s1.
What are the key properties of cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid?
cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid has a molecular weight of 341.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-2,2-dimethyl-3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 122065924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).