4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate

C15H17ClN2O2 — CID 27574

IUPAC4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCC#CCN1CCCC1
InChIInChI=1S/C15H17ClN2O2/c16-13-6-5-7-14(12-13)17-15(19)20-11-4-3-10-18-8-1-2-9-18/h5-7,12H,1-2,8-11H2,(H,17,19)
InChIKeyARFAGUMSEYHDPD-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.99
Rot. Bonds3

About 4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate

4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate (PubChem CID 27574) has the molecular formula C15H17ClN2O2 and a molecular weight of 292.77 g/mol. Its IUPAC name is 4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate.

Molecular Properties

Compound Name4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate
PubChem CID27574
Molecular FormulaC15H17ClN2O2
Molecular Weight292.77 g/mol
Exact Mass292.10
IUPAC Name4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate
SMILESO=C(Nc1cccc(Cl)c1)OCC#CCN1CCCC1
InChIInChI=1S/C15H17ClN2O2/c16-13-6-5-7-14(12-13)17-15(19)20-11-4-3-10-18-8-1-2-9-18/h5-7,12H,1-2,8-11H2,(H,17,19)
InChIKeyARFAGUMSEYHDPD-UHFFFAOYSA-N
XLogP2.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate?
The IUPAC name of 4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate (CID 27574) is 4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate.
What is the SMILES notation for 4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate?
The canonical SMILES for 4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate is O=C(Nc1cccc(Cl)c1)OCC#CCN1CCCC1.
What is the InChIKey of 4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate?
The InChIKey is ARFAGUMSEYHDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O2/c16-13-6-5-7-14(12-13)17-15(19)20-11-4-3-10-18-8-1-2-9-18/h5-7,12H,1-2,8-11H2,(H,17,19).
What are the key properties of 4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate?
4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate has a molecular weight of 292.77 g/mol, XLogP of 2.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-ylbut-2-ynyl N-(3-chlorophenyl)carbamate is sourced from PubChem (CID 27574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).