1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

C17H23N3O2 — CID 96568153

IUPAC1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
SMILESCNC(=O)C1(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)CC1
InChIInChI=1S/C17H23N3O2/c1-12-10-13(11-20(12)14-6-4-3-5-7-14)19-16(22)17(8-9-17)15(21)18-2/h3-7,12-13H,8-11H2,1-2H3,(H,18,21)(H,19,22)/t12-,13-/m0/s1
InChIKeySGDOLKXFFSYRFD-STQMWFEESA-N
MW301.39 g/mol
LogP1.30
Rot. Bonds4

About 1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 96568153) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is 1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
PubChem CID96568153
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
SMILESCNC(=O)C1(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)CC1
InChIInChI=1S/C17H23N3O2/c1-12-10-13(11-20(12)14-6-4-3-5-7-14)19-16(22)17(8-9-17)15(21)18-2/h3-7,12-13H,8-11H2,1-2H3,(H,18,21)(H,19,22)/t12-,13-/m0/s1
InChIKeySGDOLKXFFSYRFD-STQMWFEESA-N
XLogP1.30
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide (CID 96568153) is 1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide is CNC(=O)C1(C(=O)N[C@H]2C[C@H](C)N(c3ccccc3)C2)CC1.
What is the InChIKey of 1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide?
The InChIKey is SGDOLKXFFSYRFD-STQMWFEESA-N. The full InChI is InChI=1S/C17H23N3O2/c1-12-10-13(11-20(12)14-6-4-3-5-7-14)19-16(22)17(8-9-17)15(21)18-2/h3-7,12-13H,8-11H2,1-2H3,(H,18,21)(H,19,22)/t12-,13-/m0/s1.
What are the key properties of 1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide?
1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 301.39 g/mol, XLogP of 1.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-methyl-1-N'-[(3S,5S)-5-methyl-1-phenylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 96568153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).