ethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate

C18H25N5O2 — CID 137213435

IUPACethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate
SMILES[H]/N=C(\[C@H]1C[C@@H](CC(=O)OCC)C[C@H]1CC)n1/c(=N/[H])cnc2[nH]ccc21
InChIInChI=1S/C18H25N5O2/c1-3-12-7-11(9-16(24)25-4-2)8-13(12)17(20)23-14-5-6-21-18(14)22-10-15(23)19/h5-6,10-13,19-21H,3-4,7-9H2,1-2H3/b19-15+,20-17+/t11-,12+,13-/m0/s1
InChIKeyNHIJJCTYKOTXEY-WMVOZJAESA-N
MW343.43 g/mol
LogP2.67
Rot. Bonds5

About ethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate

ethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate (PubChem CID 137213435) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is ethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate
PubChem CID137213435
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Nameethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate
SMILES[H]/N=C(\[C@H]1C[C@@H](CC(=O)OCC)C[C@H]1CC)n1/c(=N/[H])cnc2[nH]ccc21
InChIInChI=1S/C18H25N5O2/c1-3-12-7-11(9-16(24)25-4-2)8-13(12)17(20)23-14-5-6-21-18(14)22-10-15(23)19/h5-6,10-13,19-21H,3-4,7-9H2,1-2H3/b19-15+,20-17+/t11-,12+,13-/m0/s1
InChIKeyNHIJJCTYKOTXEY-WMVOZJAESA-N
XLogP2.67
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 52.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate?
The IUPAC name of ethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate (CID 137213435) is ethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate.
What is the SMILES notation for ethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate?
The canonical SMILES for ethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate is [H]/N=C(\[C@H]1C[C@@H](CC(=O)OCC)C[C@H]1CC)n1/c(=N/[H])cnc2[nH]ccc21.
What is the InChIKey of ethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate?
The InChIKey is NHIJJCTYKOTXEY-WMVOZJAESA-N. The full InChI is InChI=1S/C18H25N5O2/c1-3-12-7-11(9-16(24)25-4-2)8-13(12)17(20)23-14-5-6-21-18(14)22-10-15(23)19/h5-6,10-13,19-21H,3-4,7-9H2,1-2H3/b19-15+,20-17+/t11-,12+,13-/m0/s1.
What are the key properties of ethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate?
ethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate has a molecular weight of 343.43 g/mol, XLogP of 2.67, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,3R,4S)-3-ethyl-4-(2-imino-5H-pyrrolo[2,3-b]pyrazine-1-carboximidoyl)cyclopentyl]acetate is sourced from PubChem (CID 137213435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).