1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

C20H26N4O2 — CID 72837657

IUPAC1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
SMILESCC(C)[C@H]1CN(Cc2ccccc2C#N)C[C@@H]1NC(=O)C1(C(N)=O)CC1
InChIInChI=1S/C20H26N4O2/c1-13(2)16-11-24(10-15-6-4-3-5-14(15)9-21)12-17(16)23-19(26)20(7-8-20)18(22)25/h3-6,13,16-17H,7-8,10-12H2,1-2H3,(H2,22,25)(H,23,26)/t16-,17+/m1/s1
InChIKeyHEASDNPHFXVKSC-SJORKVTESA-N
MW354.45 g/mol
LogP1.40
Rot. Bonds6

About 1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 72837657) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
PubChem CID72837657
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
SMILESCC(C)[C@H]1CN(Cc2ccccc2C#N)C[C@@H]1NC(=O)C1(C(N)=O)CC1
InChIInChI=1S/C20H26N4O2/c1-13(2)16-11-24(10-15-6-4-3-5-14(15)9-21)12-17(16)23-19(26)20(7-8-20)18(22)25/h3-6,13,16-17H,7-8,10-12H2,1-2H3,(H2,22,25)(H,23,26)/t16-,17+/m1/s1
InChIKeyHEASDNPHFXVKSC-SJORKVTESA-N
XLogP1.40
TPSA99.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide (CID 72837657) is 1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide is CC(C)[C@H]1CN(Cc2ccccc2C#N)C[C@@H]1NC(=O)C1(C(N)=O)CC1.
What is the InChIKey of 1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide?
The InChIKey is HEASDNPHFXVKSC-SJORKVTESA-N. The full InChI is InChI=1S/C20H26N4O2/c1-13(2)16-11-24(10-15-6-4-3-5-14(15)9-21)12-17(16)23-19(26)20(7-8-20)18(22)25/h3-6,13,16-17H,7-8,10-12H2,1-2H3,(H2,22,25)(H,23,26)/t16-,17+/m1/s1.
What are the key properties of 1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide?
1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 354.45 g/mol, XLogP of 1.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 72837657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).