(azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate

C18H26N2O3 — CID 166691297

IUPAC(azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate
SMILESCC(C)c1ccccc1CC(C)(C)C(=O)ONC(=O)N1CCC1
InChIInChI=1S/C18H26N2O3/c1-13(2)15-9-6-5-8-14(15)12-18(3,4)16(21)23-19-17(22)20-10-7-11-20/h5-6,8-9,13H,7,10-12H2,1-4H3,(H,19,22)
InChIKeySHOCXIIJTHJJAP-UHFFFAOYSA-N
MW318.42 g/mol
LogP3.25
Rot. Bonds4

About (azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate

(azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate (PubChem CID 166691297) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is (azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate.

Molecular Properties

Compound Name(azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate
PubChem CID166691297
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Name(azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate
SMILESCC(C)c1ccccc1CC(C)(C)C(=O)ONC(=O)N1CCC1
InChIInChI=1S/C18H26N2O3/c1-13(2)15-9-6-5-8-14(15)12-18(3,4)16(21)23-19-17(22)20-10-7-11-20/h5-6,8-9,13H,7,10-12H2,1-4H3,(H,19,22)
InChIKeySHOCXIIJTHJJAP-UHFFFAOYSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2,2-dimethylpropyl)-2-propan-2-ylbenzene;ethane
CID 142343598
N-tert-butyl-4-[2-(2-methoxyphenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811866
N-(1,2-diphenylpropan-2-yl)pyrrolidine-1-carboxamide
CID 67926030
2-(2-propan-2-ylphenyl)acetamide
CID 22163985
1,3-bis(2-propan-2-ylphenyl)propan-2-one
CID 21115419
4-acetyl-N-[2,2-dimethyl-1-(2-methylphenyl)propyl]-1,4-diazepane-1-carboxamide
CID 71923749
N-tert-butyl-4-[2-(2-fluorophenyl)acetyl]-1,4-diazepane-1-carboxamide
CID 110811839
(2-propan-2-ylphenyl)methyl N-methylcarbamate
CID 19987801
N-cyclohexyl-4-(2-propan-2-ylphenyl)piperazine-1-carboxamide
CID 113076124
1-propan-2-yl-2-[(2-propan-2-ylphenyl)methyl]benzene
CID 15068594
N-(2-hydroxy-3-propan-2-ylphenyl)pyrrolidine-1-carboxamide
CID 91801800
2-(2-propan-2-ylphenyl)acetic acid;hydrochloride
CID 70396456

Frequently Asked Questions

What is the IUPAC name of (azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate?
The IUPAC name of (azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate (CID 166691297) is (azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate.
What is the SMILES notation for (azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate?
The canonical SMILES for (azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate is CC(C)c1ccccc1CC(C)(C)C(=O)ONC(=O)N1CCC1.
What is the InChIKey of (azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate?
The InChIKey is SHOCXIIJTHJJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-13(2)15-9-6-5-8-14(15)12-18(3,4)16(21)23-19-17(22)20-10-7-11-20/h5-6,8-9,13H,7,10-12H2,1-4H3,(H,19,22).
What are the key properties of (azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate?
(azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate has a molecular weight of 318.42 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (azetidine-1-carbonylamino) 2,2-dimethyl-3-(2-propan-2-ylphenyl)propanoate is sourced from PubChem (CID 166691297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).