3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide

C16H24N2O2S — CID 122561495

IUPAC3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide
SMILESCC(C)SCCNC(=O)N1CCC(Oc2ccccc2)C1
InChIInChI=1S/C16H24N2O2S/c1-13(2)21-11-9-17-16(19)18-10-8-15(12-18)20-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,17,19)
InChIKeyQXFDMBJVVQFEMB-UHFFFAOYSA-N
MW308.45 g/mol
LogP2.99
Rot. Bonds6

About 3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide

3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide (PubChem CID 122561495) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide
PubChem CID122561495
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide
SMILESCC(C)SCCNC(=O)N1CCC(Oc2ccccc2)C1
InChIInChI=1S/C16H24N2O2S/c1-13(2)21-11-9-17-16(19)18-10-8-15(12-18)20-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,17,19)
InChIKeyQXFDMBJVVQFEMB-UHFFFAOYSA-N
XLogP2.99
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 52.99
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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Related Compounds

methyl 3-phenoxypyrrolidine-1-carboxylate
CID 58171478
3-phenoxy-N-(3-pyridin-2-ylpropyl)pyrrolidine-1-carboxamide
CID 121499854
N-[2-(dimethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid
CID 159475474
4-(3-chlorophenoxy)-N-(3-methylbutyl)piperidine-1-carboxamide
CID 110356943
N-(2-hydroxypropyl)-3-(4-phenylphenoxy)azetidine-1-carboxamide
CID 23558809
3-[4-(3-azabicyclo[3.2.2]nonane-3-carbonyl)phenoxy]-N-propylpyrrolidine-1-carboxamide
CID 66630058
2-(butan-2-ylamino)-1-(4-phenoxypiperidin-1-yl)ethanone
CID 60858856
N-[2-(diethylamino)ethyl]-3-(3-methylphenoxy)pyrrolidine-1-carboxamide;oxalic acid
CID 158715651
N'-methyl-N-(3-methylbutyl)-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425993
(2S)-2-amino-4-methylsulfanyl-1-(4-phenoxypiperidin-1-yl)butan-1-one
CID 61177928
(3S)-N-(2-methylpropyl)-3-phenylmethoxypyrrolidine-1-carboxamide
CID 164638463
1-[4-(3-phenoxypyrrolidine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 118782186

Frequently Asked Questions

What is the IUPAC name of 3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide?
The IUPAC name of 3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide (CID 122561495) is 3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for 3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for 3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide is CC(C)SCCNC(=O)N1CCC(Oc2ccccc2)C1.
What is the InChIKey of 3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide?
The InChIKey is QXFDMBJVVQFEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-13(2)21-11-9-17-16(19)18-10-8-15(12-18)20-14-6-4-3-5-7-14/h3-7,13,15H,8-12H2,1-2H3,(H,17,19).
What are the key properties of 3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide?
3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide has a molecular weight of 308.45 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxy-N-(2-propan-2-ylsulfanylethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 122561495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).