[(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate

C17H29N3O3 — CID 54230401

IUPAC[(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate
SMILESCCCCCCNC(=O)O[C@H]1CCN(CC#CCN(C)C)C1=O
InChIInChI=1S/C17H29N3O3/c1-4-5-6-7-11-18-17(22)23-15-10-14-20(16(15)21)13-9-8-12-19(2)3/h15H,4-7,10-14H2,1-3H3,(H,18,22)/t15-/m0/s1
InChIKeyQIVSTESRAMNNIM-HNNXBMFYSA-N
MW323.44 g/mol
LogP1.46
Rot. Bonds8

About [(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate

[(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate (PubChem CID 54230401) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is [(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate.

Molecular Properties

Compound Name[(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate
PubChem CID54230401
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Name[(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate
SMILESCCCCCCNC(=O)O[C@H]1CCN(CC#CCN(C)C)C1=O
InChIInChI=1S/C17H29N3O3/c1-4-5-6-7-11-18-17(22)23-15-10-14-20(16(15)21)13-9-8-12-19(2)3/h15H,4-7,10-14H2,1-3H3,(H,18,22)/t15-/m0/s1
InChIKeyQIVSTESRAMNNIM-HNNXBMFYSA-N
XLogP1.46
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate?
The IUPAC name of [(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate (CID 54230401) is [(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate.
What is the SMILES notation for [(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate?
The canonical SMILES for [(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate is CCCCCCNC(=O)O[C@H]1CCN(CC#CCN(C)C)C1=O.
What is the InChIKey of [(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate?
The InChIKey is QIVSTESRAMNNIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-4-5-6-7-11-18-17(22)23-15-10-14-20(16(15)21)13-9-8-12-19(2)3/h15H,4-7,10-14H2,1-3H3,(H,18,22)/t15-/m0/s1.
What are the key properties of [(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate?
[(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate has a molecular weight of 323.44 g/mol, XLogP of 1.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-[4-(dimethylamino)but-2-ynyl]-2-oxopyrrolidin-3-yl] N-hexylcarbamate is sourced from PubChem (CID 54230401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).