1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide

C21H29N3O2 — CID 133111217

IUPAC1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
SMILESCC(C)[C@@H]1CN(C/C=C/c2ccccc2)C[C@H]1NC(=O)C1(C(N)=O)CC1
InChIInChI=1S/C21H29N3O2/c1-15(2)17-13-24(12-6-9-16-7-4-3-5-8-16)14-18(17)23-20(26)21(10-11-21)19(22)25/h3-9,15,17-18H,10-14H2,1-2H3,(H2,22,25)(H,23,26)/b9-6+/t17-,18+/m0/s1
InChIKeyBVSGDXXRNFEJPD-WMHOYKDJSA-N
MW355.48 g/mol
LogP2.04
Rot. Bonds7

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

1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide (PubChem CID 133111217) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is 1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
PubChem CID133111217
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC Name1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
SMILESCC(C)[C@@H]1CN(C/C=C/c2ccccc2)C[C@H]1NC(=O)C1(C(N)=O)CC1
InChIInChI=1S/C21H29N3O2/c1-15(2)17-13-24(12-6-9-16-7-4-3-5-8-16)14-18(17)23-20(26)21(10-11-21)19(22)25/h3-9,15,17-18H,10-14H2,1-2H3,(H2,22,25)(H,23,26)/b9-6+/t17-,18+/m0/s1
InChIKeyBVSGDXXRNFEJPD-WMHOYKDJSA-N
XLogP2.04
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.04
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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Related Compounds

1-N'-[(3S,4R)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
CID 133131739
1-N'-[(3R,4S)-1-[(2-cyanophenyl)methyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide
CID 72837657
N-[1-[(E)-3-phenylprop-2-enyl]piperidin-3-yl]acetamide
CID 172882645
N-[(3S,4R)-1-(2-amino-2-oxoethyl)-4-propan-2-ylpyrrolidin-3-yl]-4-phenoxybutanamide
CID 133127621
1-[3-(3-phenylprop-2-enyl)-3,8-diazabicyclo[3.2.1]octan-8-yl]butan-1-one
CID 54472688
N-[(3aS,5R,6R,7aR)-6-methoxy-2-[(E)-3-phenylprop-2-enyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-5-yl]acetamide
CID 172673134
(2R)-N-(methylcarbamoyl)-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propanamide
CID 2447593
1-[4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbonyl]-N-propylcyclopropane-1-carboxamide
CID 108970257
(2R)-1-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]propan-2-ol
CID 95322641
2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]-N-propan-2-ylacetamide
CID 108992859
3-methyl-1-[(E)-3-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 55167121
1-N'-[(1S)-1-phenylethyl]cyclopropane-1,1-dicarboxamide
CID 68623726

Frequently Asked Questions

What is the IUPAC name of 1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide (CID 133111217) is 1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide is CC(C)[C@@H]1CN(C/C=C/c2ccccc2)C[C@H]1NC(=O)C1(C(N)=O)CC1.
What is the InChIKey of 1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide?
The InChIKey is BVSGDXXRNFEJPD-WMHOYKDJSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-15(2)17-13-24(12-6-9-16-7-4-3-5-8-16)14-18(17)23-20(26)21(10-11-21)19(22)25/h3-9,15,17-18H,10-14H2,1-2H3,(H2,22,25)(H,23,26)/b9-6+/t17-,18+/m0/s1.
What are the key properties of 1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide?
1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide has a molecular weight of 355.48 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(3S,4R)-1-[(E)-3-phenylprop-2-enyl]-4-propan-2-ylpyrrolidin-3-yl]cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 133111217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).