N-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide

C17H29N3O2 — CID 91923208

IUPACN-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide
SMILESCC(=O)N1C[C@@H](CN(C)C)[C@H](NC(=O)CC2=CCCCC2)C1
InChIInChI=1S/C17H29N3O2/c1-13(21)20-11-15(10-19(2)3)16(12-20)18-17(22)9-14-7-5-4-6-8-14/h7,15-16H,4-6,8-12H2,1-3H3,(H,18,22)/t15-,16-/m1/s1
InChIKeyFKDILNTUPZCFDN-HZPDHXFCSA-N
MW307.44 g/mol
LogP1.40
Rot. Bonds5

About N-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide

N-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide (PubChem CID 91923208) has the molecular formula C17H29N3O2 and a molecular weight of 307.44 g/mol. Its IUPAC name is N-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide
PubChem CID91923208
Molecular FormulaC17H29N3O2
Molecular Weight307.44 g/mol
Exact Mass307.23
IUPAC NameN-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide
SMILESCC(=O)N1C[C@@H](CN(C)C)[C@H](NC(=O)CC2=CCCCC2)C1
InChIInChI=1S/C17H29N3O2/c1-13(21)20-11-15(10-19(2)3)16(12-20)18-17(22)9-14-7-5-4-6-8-14/h7,15-16H,4-6,8-12H2,1-3H3,(H,18,22)/t15-,16-/m1/s1
InChIKeyFKDILNTUPZCFDN-HZPDHXFCSA-N
XLogP1.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.44
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide?
The IUPAC name of N-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide (CID 91923208) is N-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide.
What is the SMILES notation for N-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide?
The canonical SMILES for N-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide is CC(=O)N1C[C@@H](CN(C)C)[C@H](NC(=O)CC2=CCCCC2)C1.
What is the InChIKey of N-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide?
The InChIKey is FKDILNTUPZCFDN-HZPDHXFCSA-N. The full InChI is InChI=1S/C17H29N3O2/c1-13(21)20-11-15(10-19(2)3)16(12-20)18-17(22)9-14-7-5-4-6-8-14/h7,15-16H,4-6,8-12H2,1-3H3,(H,18,22)/t15-,16-/m1/s1.
What are the key properties of N-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide?
N-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide has a molecular weight of 307.44 g/mol, XLogP of 1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-acetyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(cyclohexen-1-yl)acetamide is sourced from PubChem (CID 91923208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).