ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate

C13H18N2O3 — CID 13123931

IUPACethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate
SMILESCCOC(=O)Nc1c(O)cccc1N1CCCC1
InChIInChI=1S/C13H18N2O3/c1-2-18-13(17)14-12-10(6-5-7-11(12)16)15-8-3-4-9-15/h5-7,16H,2-4,8-9H2,1H3,(H,14,17)
InChIKeyDAHVKXVGDNSIKV-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.56
Rot. Bonds3

About ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate

ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate (PubChem CID 13123931) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate.

Molecular Properties

Compound Nameethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate
PubChem CID13123931
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nameethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate
SMILESCCOC(=O)Nc1c(O)cccc1N1CCCC1
InChIInChI=1S/C13H18N2O3/c1-2-18-13(17)14-12-10(6-5-7-11(12)16)15-8-3-4-9-15/h5-7,16H,2-4,8-9H2,1H3,(H,14,17)
InChIKeyDAHVKXVGDNSIKV-UHFFFAOYSA-N
XLogP2.56
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate?
The IUPAC name of ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate (CID 13123931) is ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate.
What is the SMILES notation for ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate?
The canonical SMILES for ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate is CCOC(=O)Nc1c(O)cccc1N1CCCC1.
What is the InChIKey of ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate?
The InChIKey is DAHVKXVGDNSIKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-18-13(17)14-12-10(6-5-7-11(12)16)15-8-3-4-9-15/h5-7,16H,2-4,8-9H2,1H3,(H,14,17).
What are the key properties of ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate?
ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate has a molecular weight of 250.30 g/mol, XLogP of 2.56, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-(2-hydroxy-6-pyrrolidin-1-ylphenyl)carbamate is sourced from PubChem (CID 13123931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).