trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C22H25N3O4 — CID 58798762

IUPACtrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3ccccc23)CN1)C(=O)OCC
InChIInChI=1S/C22H25N3O4/c1-3-15-12-22(15,21(27)28-4-2)25-19(26)18-11-16(13-24-18)29-20-17-8-6-5-7-14(17)9-10-23-20/h3,5-10,15-16,18,24H,1,4,11-13H2,2H3,(H,25,26)/t15-,16?,18+,22-/m1/s1
InChIKeyNYXRMVJWESWKLG-HHQQLXJTSA-N
MW395.46 g/mol
LogP1.97
Rot. Bonds7

About trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 58798762) has the molecular formula C22H25N3O4 and a molecular weight of 395.46 g/mol. Its IUPAC name is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
PubChem CID58798762
Molecular FormulaC22H25N3O4
Molecular Weight395.46 g/mol
Exact Mass395.18
IUPAC Nametrans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
SMILESC=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3ccccc23)CN1)C(=O)OCC
InChIInChI=1S/C22H25N3O4/c1-3-15-12-22(15,21(27)28-4-2)25-19(26)18-11-16(13-24-18)29-20-17-8-6-5-7-14(17)9-10-23-20/h3,5-10,15-16,18,24H,1,4,11-13H2,2H3,(H,25,26)/t15-,16?,18+,22-/m1/s1
InChIKeyNYXRMVJWESWKLG-HHQQLXJTSA-N
XLogP1.97
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The IUPAC name of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 58798762) is trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.
What is the SMILES notation for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The canonical SMILES for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2nccc3ccccc23)CN1)C(=O)OCC.
What is the InChIKey of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
The InChIKey is NYXRMVJWESWKLG-HHQQLXJTSA-N. The full InChI is InChI=1S/C22H25N3O4/c1-3-15-12-22(15,21(27)28-4-2)25-19(26)18-11-16(13-24-18)29-20-17-8-6-5-7-14(17)9-10-23-20/h3,5-10,15-16,18,24H,1,4,11-13H2,2H3,(H,25,26)/t15-,16?,18+,22-/m1/s1.
What are the key properties of trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?
trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 395.46 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-ethyl (1R,2S)-2-ethenyl-1-[[(2S)-4-isoquinolin-1-yloxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 58798762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).