tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate

C19H28N2O2 — CID 134961092

IUPACtert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate
SMILESC=C[C@@H](CCc1ccccc1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H28N2O2/c1-5-16(12-11-15-9-7-6-8-10-15)20-17-13-21(14-17)18(22)23-19(2,3)4/h5-10,16-17,20H,1,11-14H2,2-4H3/t16-/m0/s1
InChIKeyMKJLBBIHOWEQIS-INIZCTEOSA-N
MW316.44 g/mol
LogP3.38
Rot. Bonds6

About tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate

tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate (PubChem CID 134961092) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate
PubChem CID134961092
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nametert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate
SMILESC=C[C@@H](CCc1ccccc1)NC1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C19H28N2O2/c1-5-16(12-11-15-9-7-6-8-10-15)20-17-13-21(14-17)18(22)23-19(2,3)4/h5-10,16-17,20H,1,11-14H2,2-4H3/t16-/m0/s1
InChIKeyMKJLBBIHOWEQIS-INIZCTEOSA-N
XLogP3.38
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692
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CID 102672525
tert-butyl 3-(1-phenylpropylamino)azetidine-1-carboxylate
CID 63303236
tert-butyl 6-(1-phenylpropan-2-ylamino)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238428
tert-butyl (1S,5R)-6-(3-phenylpropyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 70142250
tert-butyl (3R,4R)-3-(bromomethyl)-4-(2-phenylethyl)pyrrolidine-1-carboxylate
CID 57372228
tert-butyl 3-[(2R)-2-amino-2-phenylmethoxyethyl]azetidine-1-carboxylate
CID 166729062
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl (3R)-3-(3-phenylpropylamino)piperidine-1-carboxylate
CID 175261637
tert-butyl 3-(2-ethylsulfanylanilino)azetidine-1-carboxylate
CID 63302854
tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
CID 118738680
tert-butyl 3,5-dibenzylpiperazine-1-carboxylate
CID 156757897

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate (CID 134961092) is tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate is C=C[C@@H](CCc1ccccc1)NC1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate?
The InChIKey is MKJLBBIHOWEQIS-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-5-16(12-11-15-9-7-6-8-10-15)20-17-13-21(14-17)18(22)23-19(2,3)4/h5-10,16-17,20H,1,11-14H2,2-4H3/t16-/m0/s1.
What are the key properties of tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate?
tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3R)-5-phenylpent-1-en-3-yl]amino]azetidine-1-carboxylate is sourced from PubChem (CID 134961092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).