butyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate

C16H22N2O3 — CID 2299142

IUPACbutyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C16H22N2O3/c1-2-3-12-21-16(20)17-14-9-5-4-8-13(14)15(19)18-10-6-7-11-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,17,20)
InChIKeyNYJJCBQQJSTHET-UHFFFAOYSA-N
MW290.36 g/mol
LogP3.27
Rot. Bonds5

About butyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate

butyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate (PubChem CID 2299142) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is butyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate
PubChem CID2299142
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Namebutyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccccc1C(=O)N1CCCC1
InChIInChI=1S/C16H22N2O3/c1-2-3-12-21-16(20)17-14-9-5-4-8-13(14)15(19)18-10-6-7-11-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,17,20)
InChIKeyNYJJCBQQJSTHET-UHFFFAOYSA-N
XLogP3.27
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 53.27
H-Bond Donors ≤ 51
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 butyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate?
The IUPAC name of butyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate (CID 2299142) is butyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate.
What is the SMILES notation for butyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate?
The canonical SMILES for butyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate is CCCCOC(=O)Nc1ccccc1C(=O)N1CCCC1.
What is the InChIKey of butyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate?
The InChIKey is NYJJCBQQJSTHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-2-3-12-21-16(20)17-14-9-5-4-8-13(14)15(19)18-10-6-7-11-18/h4-5,8-9H,2-3,6-7,10-12H2,1H3,(H,17,20).
What are the key properties of butyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate?
butyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate has a molecular weight of 290.36 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-(pyrrolidine-1-carbonyl)phenyl]carbamate is sourced from PubChem (CID 2299142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).