[(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone

C18H23N3O2 — CID 124808785

IUPAC[(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCCO[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1nc2ccccc2n1C
InChIInChI=1S/C18H23N3O2/c1-3-23-16-11-12(16)18(22)21-10-6-9-15(21)17-19-13-7-4-5-8-14(13)20(17)2/h4-5,7-8,12,15-16H,3,6,9-11H2,1-2H3/t12-,15-,16+/m0/s1
InChIKeyJYSYMQNXAGAPHV-VBNZEHGJSA-N
MW313.40 g/mol
LogP2.66
Rot. Bonds4

About [(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone

[(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 124808785) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is [(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID124808785
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC Name[(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCCO[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1nc2ccccc2n1C
InChIInChI=1S/C18H23N3O2/c1-3-23-16-11-12(16)18(22)21-10-6-9-15(21)17-19-13-7-4-5-8-14(13)20(17)2/h4-5,7-8,12,15-16H,3,6,9-11H2,1-2H3/t12-,15-,16+/m0/s1
InChIKeyJYSYMQNXAGAPHV-VBNZEHGJSA-N
XLogP2.66
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]propan-1-one
CID 42536555
3-[2-[2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazolidin-4-one
CID 56821041
[(1S)-cyclohex-3-en-1-yl]-[(2S)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 94571162
[(1S)-cyclohex-3-en-1-yl]-[(2R)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 94571163
(2S)-N-benzyl-2-(1-methylbenzimidazol-2-yl)piperidine-1-carboxamide
CID 51966220
[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-(4-propylpyrimidin-5-yl)methanone
CID 126445492
1-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 126428480
furan-2-yl-[2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]methanone
CID 91822619
1-[(2S)-2-(1-methylbenzimidazol-2-yl)piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 94640388
[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]-(5-propyl-1,2-oxazol-3-yl)methanone
CID 96579442
(2S)-N-[(4-methoxyphenyl)methyl]-2-(1-methylbenzimidazol-2-yl)piperidine-1-carboxamide
CID 125123416
4-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidine-1-carbonyl]-2H-isoquinolin-1-one
CID 75490065

Frequently Asked Questions

What is the IUPAC name of [(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone (CID 124808785) is [(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone is CCO[C@@H]1C[C@@H]1C(=O)N1CCC[C@H]1c1nc2ccccc2n1C.
What is the InChIKey of [(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is JYSYMQNXAGAPHV-VBNZEHGJSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-3-23-16-11-12(16)18(22)21-10-6-9-15(21)17-19-13-7-4-5-8-14(13)20(17)2/h4-5,7-8,12,15-16H,3,6,9-11H2,1-2H3/t12-,15-,16+/m0/s1.
What are the key properties of [(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone?
[(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 313.40 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R)-2-ethoxycyclopropyl]-[(2S)-2-(1-methylbenzimidazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 124808785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).