tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate

C23H35N3O4 — CID 75454851

IUPACtert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate
SMILESCC(NC1(CNC(=O)C2CN(C(=O)OC(C)(C)C)C2)CCOCC1)c1ccccc1
InChIInChI=1S/C23H35N3O4/c1-17(18-8-6-5-7-9-18)25-23(10-12-29-13-11-23)16-24-20(27)19-14-26(15-19)21(28)30-22(2,3)4/h5-9,17,19,25H,10-16H2,1-4H3,(H,24,27)
InChIKeyQWCWFLHKYGPRTL-UHFFFAOYSA-N
MW417.55 g/mol
LogP2.87
Rot. Bonds6

About tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate

tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate (PubChem CID 75454851) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate
PubChem CID75454851
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nametert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate
SMILESCC(NC1(CNC(=O)C2CN(C(=O)OC(C)(C)C)C2)CCOCC1)c1ccccc1
InChIInChI=1S/C23H35N3O4/c1-17(18-8-6-5-7-9-18)25-23(10-12-29-13-11-23)16-24-20(27)19-14-26(15-19)21(28)30-22(2,3)4/h5-9,17,19,25H,10-16H2,1-4H3,(H,24,27)
InChIKeyQWCWFLHKYGPRTL-UHFFFAOYSA-N
XLogP2.87
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate with MolForge

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Related Compounds

N-[3-oxo-3-[[4-(1-phenylethylamino)oxan-4-yl]methylamino]propyl]cyclohexanecarboxamide
CID 86947103
tert-butyl 4-[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111812835
(2R)-2-amino-N-[[4-(1-phenylethylamino)oxan-4-yl]methyl]propanamide;dihydrochloride
CID 119888303
2-methyl-1-(5-methylhexan-2-yl)-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111828695
N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]-2H-triazole-4-carboxamide
CID 96539972
tert-butyl 4-[[(1R)-1-phenylethyl]carbamoyl]piperidine-1-carboxylate
CID 7323759
2-(1,3-dioxan-2-yl)-N-[[1-[[(1R)-1-phenylethyl]amino]cyclopentyl]methyl]acetamide
CID 124625809
tert-butyl 3-(1-naphthalen-1-ylethylcarbamoyl)azetidine-1-carboxylate
CID 163236397
N-[[1-(1-phenylethylamino)cyclopentyl]methyl]morpholine-2-carboxamide
CID 119884564
ethyl 4-[[N'-[[4-(1-phenylethylamino)oxan-4-yl]methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111812822
(3R)-1-cyclopropyl-N-[[4-[[(1R)-1-phenylethyl]amino]oxan-4-yl]methyl]pyrrolidin-3-amine
CID 97232519
2-methyl-1-[[4-(1-phenylethylamino)oxan-4-yl]methyl]-3-prop-2-enylguanidine
CID 111826452

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate (CID 75454851) is tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate is CC(NC1(CNC(=O)C2CN(C(=O)OC(C)(C)C)C2)CCOCC1)c1ccccc1.
What is the InChIKey of tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate?
The InChIKey is QWCWFLHKYGPRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-17(18-8-6-5-7-9-18)25-23(10-12-29-13-11-23)16-24-20(27)19-14-26(15-19)21(28)30-22(2,3)4/h5-9,17,19,25H,10-16H2,1-4H3,(H,24,27).
What are the key properties of tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate?
tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[4-(1-phenylethylamino)oxan-4-yl]methylcarbamoyl]azetidine-1-carboxylate is sourced from PubChem (CID 75454851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).