tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate

C13H25N3O2 — CID 86317604

IUPACtert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N2CC(N)C2)C1
InChIInChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)15-6-4-5-11(9-15)16-7-10(14)8-16/h10-11H,4-9,14H2,1-3H3/t11-/m0/s1
InChIKeyPFNAADUCAQFVNU-NSHDSACASA-N
MW255.36 g/mol
LogP1.03
Rot. Bonds1

About tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate

tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate (PubChem CID 86317604) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate
PubChem CID86317604
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Nametert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](N2CC(N)C2)C1
InChIInChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)15-6-4-5-11(9-15)16-7-10(14)8-16/h10-11H,4-9,14H2,1-3H3/t11-/m0/s1
InChIKeyPFNAADUCAQFVNU-NSHDSACASA-N
XLogP1.03
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-(3-aminoazetidin-1-yl)pyrrolidine-1-carboxylate
CID 45072283
tert-butyl (3S)-3-(4-hydroxypiperidin-1-yl)piperidine-1-carboxylate
CID 129353870
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
tert-butyl 3-(4-amino-2-oxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 168698716
tert-butyl 3-[(3R)-3-aminopyrrolidin-1-yl]azetidine-1-carboxylate
CID 130748145
tert-butyl 1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine-2-carboxylate
CID 63788851
tert-butyl 3,4-diaminoazepane-1-carboxylate
CID 175539972
tert-butyl 7-amino-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxylate
CID 74893751
tert-butyl (3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidine-1-carboxylate
CID 118114841
1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azetidine-3-carboxylic acid
CID 44828647
tert-butyl 3-(3-methyl-2-oxo-1,3-diazinan-1-yl)piperidine-1-carboxylate
CID 118114997
tert-butyl 4-[(3R)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 34178457

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate (CID 86317604) is tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](N2CC(N)C2)C1.
What is the InChIKey of tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate?
The InChIKey is PFNAADUCAQFVNU-NSHDSACASA-N. The full InChI is InChI=1S/C13H25N3O2/c1-13(2,3)18-12(17)15-6-4-5-11(9-15)16-7-10(14)8-16/h10-11H,4-9,14H2,1-3H3/t11-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate?
tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate has a molecular weight of 255.36 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate is sourced from PubChem (CID 86317604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).