(1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate

C23H28N2O3 — CID 139794344

IUPAC(1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate
SMILESCCC(C)OC(N)=CC(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H28N2O3/c1-3-17(2)27-21(24)14-22(26)28-20-15-25(16-20)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,17,20,23H,3,15-16,24H2,1-2H3
InChIKeyZAQIIOACXLHZHG-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.62
Rot. Bonds8

About (1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate

(1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate (PubChem CID 139794344) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is (1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate.

Molecular Properties

Compound Name(1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate
PubChem CID139794344
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name(1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate
SMILESCCC(C)OC(N)=CC(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C23H28N2O3/c1-3-17(2)27-21(24)14-22(26)28-20-15-25(16-20)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,17,20,23H,3,15-16,24H2,1-2H3
InChIKeyZAQIIOACXLHZHG-UHFFFAOYSA-N
XLogP3.62
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(1-benzhydrylazetidin-3-yl) N-(2-methylpropyl)carbamate
CID 90844894
[1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium
CID 163486748
ethyl 1-benzhydrylazetidine-3-carboxylate
CID 3300764
butan-2-yl 2-amino-2-phenylacetate;hydrochloride
CID 139951083
ethyl (E)-4-(1-benzhydrylazetidin-3-ylidene)but-2-enoate
CID 86609282
carbamoyl 1-benzhydrylazetidine-3-carboxylate
CID 91408573
2-(1-benzhydrylazetidin-3-yl)oxyethanol
CID 142434667
1-benzhydryl-3-but-2-enoxyazetidine
CID 67154585
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
butan-2-yl 2-ethoxy-2-phenylacetate
CID 118039785
5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid
CID 141173413
(1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate
CID 160942507

Frequently Asked Questions

What is the IUPAC name of (1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate?
The IUPAC name of (1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate (CID 139794344) is (1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate.
What is the SMILES notation for (1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate?
The canonical SMILES for (1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate is CCC(C)OC(N)=CC(=O)OC1CN(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate?
The InChIKey is ZAQIIOACXLHZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-3-17(2)27-21(24)14-22(26)28-20-15-25(16-20)23(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-14,17,20,23H,3,15-16,24H2,1-2H3.
What are the key properties of (1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate?
(1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate has a molecular weight of 380.49 g/mol, XLogP of 3.62, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzhydrylazetidin-3-yl) 3-amino-3-butan-2-yloxyprop-2-enoate is sourced from PubChem (CID 139794344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).