2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C30H43N3O — CID 16755438

IUPAC2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCCCNC2CCC2)C1
InChIInChI=1S/C30H43N3O/c31-29(34)30(25-14-7-5-8-15-25,26-16-9-6-10-17-26)27-20-23-33(24-27)22-12-4-2-1-3-11-21-32-28-18-13-19-28/h5-10,14-17,27-28,32H,1-4,11-13,18-24H2,(H2,31,34)/t27-/m1/s1
InChIKeyGIKPJPDQOSGJIX-HHHXNRCGSA-N
MW461.69 g/mol
LogP5.26
Rot. Bonds14

About 2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 16755438) has the molecular formula C30H43N3O and a molecular weight of 461.69 g/mol. Its IUPAC name is 2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID16755438
Molecular FormulaC30H43N3O
Molecular Weight461.69 g/mol
Exact Mass461.34
IUPAC Name2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESNC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCCCNC2CCC2)C1
InChIInChI=1S/C30H43N3O/c31-29(34)30(25-14-7-5-8-15-25,26-16-9-6-10-17-26)27-20-23-33(24-27)22-12-4-2-1-3-11-21-32-28-18-13-19-28/h5-10,14-17,27-28,32H,1-4,11-13,18-24H2,(H2,31,34)/t27-/m1/s1
InChIKeyGIKPJPDQOSGJIX-HHHXNRCGSA-N
XLogP5.26
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.69
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 16755438) is 2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is NC(=O)C(c1ccccc1)(c1ccccc1)[C@@H]1CCN(CCCCCCCCNC2CCC2)C1.
What is the InChIKey of 2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is GIKPJPDQOSGJIX-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H43N3O/c31-29(34)30(25-14-7-5-8-15-25,26-16-9-6-10-17-26)27-20-23-33(24-27)22-12-4-2-1-3-11-21-32-28-18-13-19-28/h5-10,14-17,27-28,32H,1-4,11-13,18-24H2,(H2,31,34)/t27-/m1/s1.
What are the key properties of 2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 461.69 g/mol, XLogP of 5.26, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[8-(cyclobutylamino)octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 16755438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).