tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate

C14H27N3O2 — CID 45072279

IUPACtert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(CN)C2)CC1
InChIInChI=1S/C14H27N3O2/c1-14(2,3)19-13(18)16-6-4-12(5-7-16)17-9-11(8-15)10-17/h11-12H,4-10,15H2,1-3H3
InChIKeyGXTAKFVADADNOA-UHFFFAOYSA-N
MW269.39 g/mol
LogP1.28
Rot. Bonds2

About tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 45072279) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate
PubChem CID45072279
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC Nametert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(CN)C2)CC1
InChIInChI=1S/C14H27N3O2/c1-14(2,3)19-13(18)16-6-4-12(5-7-16)17-9-11(8-15)10-17/h11-12H,4-10,15H2,1-3H3
InChIKeyGXTAKFVADADNOA-UHFFFAOYSA-N
XLogP1.28
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[3-(aminomethyl)azetidin-1-yl]azetidine-1-carboxylate
CID 129317740
tert-butyl 4-[(3R)-3-aminopyrrolidin-1-yl]piperidine-1-carboxylate
CID 34178457
tert-butyl 3-(3-aminoazetidin-1-yl)pyrrolidine-1-carboxylate
CID 45072283
tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl 4-[3-[(1S)-1-amino-2-hydroxyethyl]azetidin-1-yl]piperidine-1-carboxylate
CID 97103021
tert-butyl 4-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]piperidine-1-carboxylate
CID 146498263
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
CID 174823448
tert-butyl 4-(aminomethyl)-5-methylazepane-1-carboxylate
CID 84801702
tert-butyl 4-(sulfanylmethyl)piperidine-1-carboxylate
CID 58694772
tert-butyl 4-(4,4-dimethylpiperidin-1-yl)piperidine-1-carboxylate
CID 22179860
tert-butyl 4-(4-methyl-4-oxo-1,4λ5-azaphosphinan-1-yl)piperidine-1-carboxylate
CID 67052687
tert-butyl (3S)-3-(3-aminoazetidin-1-yl)piperidine-1-carboxylate
CID 86317604

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate (CID 45072279) is tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(CN)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is GXTAKFVADADNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-14(2,3)19-13(18)16-6-4-12(5-7-16)17-9-11(8-15)10-17/h11-12H,4-10,15H2,1-3H3.
What are the key properties of tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 269.39 g/mol, XLogP of 1.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(aminomethyl)azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 45072279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).