[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate

C21H35N3O3 — CID 67734465

IUPAC[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
SMILESCCCCCCCCNC(=O)O[C@H]1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C21H35N3O3/c1-2-3-4-5-6-7-13-22-21(26)27-19-12-18-24(20(19)25)17-11-10-16-23-14-8-9-15-23/h19H,2-9,12-18H2,1H3,(H,22,26)/t19-/m0/s1
InChIKeyYYRZQCKPWARSCD-IBGZPJMESA-N
MW377.53 g/mol
LogP2.77
Rot. Bonds10

About [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate

[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate (PubChem CID 67734465) has the molecular formula C21H35N3O3 and a molecular weight of 377.53 g/mol. Its IUPAC name is [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate.

Molecular Properties

Compound Name[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
PubChem CID67734465
Molecular FormulaC21H35N3O3
Molecular Weight377.53 g/mol
Exact Mass377.27
IUPAC Name[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate
SMILESCCCCCCCCNC(=O)O[C@H]1CCN(CC#CCN2CCCC2)C1=O
InChIInChI=1S/C21H35N3O3/c1-2-3-4-5-6-7-13-22-21(26)27-19-12-18-24(20(19)25)17-11-10-16-23-14-8-9-15-23/h19H,2-9,12-18H2,1H3,(H,22,26)/t19-/m0/s1
InChIKeyYYRZQCKPWARSCD-IBGZPJMESA-N
XLogP2.77
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 52.77
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)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate?
The IUPAC name of [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate (CID 67734465) is [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate.
What is the SMILES notation for [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate?
The canonical SMILES for [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate is CCCCCCCCNC(=O)O[C@H]1CCN(CC#CCN2CCCC2)C1=O.
What is the InChIKey of [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate?
The InChIKey is YYRZQCKPWARSCD-IBGZPJMESA-N. The full InChI is InChI=1S/C21H35N3O3/c1-2-3-4-5-6-7-13-22-21(26)27-19-12-18-24(20(19)25)17-11-10-16-23-14-8-9-15-23/h19H,2-9,12-18H2,1H3,(H,22,26)/t19-/m0/s1.
What are the key properties of [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate?
[(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate has a molecular weight of 377.53 g/mol, XLogP of 2.77, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxo-1-(4-pyrrolidin-1-ylbut-2-ynyl)pyrrolidin-3-yl] N-octylcarbamate is sourced from PubChem (CID 67734465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).