[3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate

C17H25N3O3 — CID 174498629

IUPAC[3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate
SMILESCN(Cc1ccccc1)C1(C(N)=O)CN(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C17H25N3O3/c1-16(2,3)15(22)23-20-11-17(12-20,14(18)21)19(4)10-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H2,18,21)
InChIKeyIPYBZSFHAKENJN-UHFFFAOYSA-N
MW319.40 g/mol
LogP1.16
Rot. Bonds5

About [3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate

[3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174498629) has the molecular formula C17H25N3O3 and a molecular weight of 319.40 g/mol. Its IUPAC name is [3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174498629
Molecular FormulaC17H25N3O3
Molecular Weight319.40 g/mol
Exact Mass319.19
IUPAC Name[3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate
SMILESCN(Cc1ccccc1)C1(C(N)=O)CN(OC(=O)C(C)(C)C)C1
InChIInChI=1S/C17H25N3O3/c1-16(2,3)15(22)23-20-11-17(12-20,14(18)21)19(4)10-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H2,18,21)
InChIKeyIPYBZSFHAKENJN-UHFFFAOYSA-N
XLogP1.16
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-[benzyl(ethyl)amino]pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174881651
[2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl]-pyrrolidin-1-ylmethanone
CID 25301333
[2-[benzyl(methyl)amino]-1,3-dihydroinden-2-yl]-(4-methylpiperazin-1-yl)methanone
CID 28957486
tert-butyl 4-[N'-[2-[benzyl(methyl)amino]ethyl]carbamimidoyl]piperazine-1-carboxylate
CID 111078745
[(3R)-3-(phenylmethoxycarbonylamino)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174824904
2-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl 2,3-dihydroindole-1-carboxylate
CID 22162806
tert-butyl 2,2-dimethylpropanoate;2,2-dimethylpropylbenzene;methane
CID 158149766
tert-butyl 2-amino-4-[benzyl(methyl)amino]butanoate
CID 141144615
(2S)-2-(dimethylamino)-2-methyl-3-oxo-3-phenylmethoxypropanoic acid
CID 67327544
[3-hydroxy-3-(3-hydroxypropyl)azetidin-1-yl] 2,2-dimethylpropanoate
CID 174763950
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857

Frequently Asked Questions

What is the IUPAC name of [3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate (CID 174498629) is [3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate is CN(Cc1ccccc1)C1(C(N)=O)CN(OC(=O)C(C)(C)C)C1.
What is the InChIKey of [3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is IPYBZSFHAKENJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3/c1-16(2,3)15(22)23-20-11-17(12-20,14(18)21)19(4)10-13-8-6-5-7-9-13/h5-9H,10-12H2,1-4H3,(H2,18,21).
What are the key properties of [3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate?
[3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 319.40 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[benzyl(methyl)amino]-3-carbamoylazetidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174498629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).