tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate

C18H26N2O3 — CID 70109953

IUPACtert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate
SMILESCCC(=O)N(c1ccccc1)C(C(=O)OC(C)(C)C)C1CNC1
InChIInChI=1S/C18H26N2O3/c1-5-15(21)20(14-9-7-6-8-10-14)16(13-11-19-12-13)17(22)23-18(2,3)4/h6-10,13,16,19H,5,11-12H2,1-4H3
InChIKeyXKCLPBDSCNALDM-UHFFFAOYSA-N
MW318.42 g/mol
LogP2.36
Rot. Bonds5

About tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate

tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate (PubChem CID 70109953) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate.

Molecular Properties

Compound Nametert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate
PubChem CID70109953
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Nametert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate
SMILESCCC(=O)N(c1ccccc1)C(C(=O)OC(C)(C)C)C1CNC1
InChIInChI=1S/C18H26N2O3/c1-5-15(21)20(14-9-7-6-8-10-14)16(13-11-19-12-13)17(22)23-18(2,3)4/h6-10,13,16,19H,5,11-12H2,1-4H3
InChIKeyXKCLPBDSCNALDM-UHFFFAOYSA-N
XLogP2.36
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2R)-2-piperidin-3-yl-2-(N-propanoylanilino)acetate
CID 70109144
tert-butyl 2-[N-(furan-2-carbonyl)anilino]-2-piperidin-3-ylacetate
CID 70108316
tert-butyl 2-(N-methylsulfonylanilino)-2-piperidin-3-ylacetate
CID 70119289
2-O-tert-butyl 1-O,1-O-diethyl 2-(N-methylanilino)ethane-1,1,2-tricarboxylate
CID 102384054
methyl (2S)-2-(N-propanoylanilino)butanoate
CID 95626471
tert-butyl N-phenyl-N-[(3S)-pyrrolidin-3-yl]carbamate
CID 129353875
N-phenyl-N-[1-[4-(2-phenylethyl)piperazin-1-yl]propan-2-yl]propanamide
CID 3060009
2-(N-methylanilino)-3-[(2-methylpropan-2-yl)oxy]-3-oxopropanoic acid
CID 42609009
2-(N-propanoylanilino)butanedioic acid
CID 174719289
N-phenyl-N-propanoylbenzamide
CID 13029157
tert-butyl N-(azepan-3-yl)-N-phenylcarbamate
CID 141141954
tert-butyl N-[[(1R,5S)-6-phenyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]carbamate
CID 170430375

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate?
The IUPAC name of tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate (CID 70109953) is tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate.
What is the SMILES notation for tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate?
The canonical SMILES for tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate is CCC(=O)N(c1ccccc1)C(C(=O)OC(C)(C)C)C1CNC1.
What is the InChIKey of tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate?
The InChIKey is XKCLPBDSCNALDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-5-15(21)20(14-9-7-6-8-10-14)16(13-11-19-12-13)17(22)23-18(2,3)4/h6-10,13,16,19H,5,11-12H2,1-4H3.
What are the key properties of tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate?
tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate has a molecular weight of 318.42 g/mol, XLogP of 2.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(azetidin-3-yl)-2-(N-propanoylanilino)acetate is sourced from PubChem (CID 70109953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).