ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate

C18H17N3O3 — CID 97100274

IUPACethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H]2C[C@@H]2c2cccc(C#N)c2)c[nH]1
InChIInChI=1S/C18H17N3O3/c1-2-24-18(23)16-7-13(10-20-16)21-17(22)15-8-14(15)12-5-3-4-11(6-12)9-19/h3-7,10,14-15,20H,2,8H2,1H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyQUVBXXAJBNVAAJ-HUUCEWRRSA-N
MW323.35 g/mol
LogP2.81
Rot. Bonds5

About ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate

ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate (PubChem CID 97100274) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate
PubChem CID97100274
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Nameethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc(NC(=O)[C@@H]2C[C@@H]2c2cccc(C#N)c2)c[nH]1
InChIInChI=1S/C18H17N3O3/c1-2-24-18(23)16-7-13(10-20-16)21-17(22)15-8-14(15)12-5-3-4-11(6-12)9-19/h3-7,10,14-15,20H,2,8H2,1H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyQUVBXXAJBNVAAJ-HUUCEWRRSA-N
XLogP2.81
TPSA94.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate (CID 97100274) is ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1cc(NC(=O)[C@@H]2C[C@@H]2c2cccc(C#N)c2)c[nH]1.
What is the InChIKey of ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate?
The InChIKey is QUVBXXAJBNVAAJ-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-2-24-18(23)16-7-13(10-20-16)21-17(22)15-8-14(15)12-5-3-4-11(6-12)9-19/h3-7,10,14-15,20H,2,8H2,1H3,(H,21,22)/t14-,15-/m1/s1.
What are the key properties of ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate?
ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[(1R,2S)-2-(3-cyanophenyl)cyclopropanecarbonyl]amino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 97100274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).