tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate

C14H27N3O4 — CID 83211375

IUPACtert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COCC(N)C(N)=O)C1
InChIInChI=1S/C14H27N3O4/c1-14(2,3)21-13(19)17-6-4-5-10(7-17)8-20-9-11(15)12(16)18/h10-11H,4-9,15H2,1-3H3,(H2,16,18)
InChIKeyZMJXHIDERPGVPG-UHFFFAOYSA-N
MW301.39 g/mol
LogP0.46
Rot. Bonds5

About tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate

tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate (PubChem CID 83211375) has the molecular formula C14H27N3O4 and a molecular weight of 301.39 g/mol. Its IUPAC name is tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate
PubChem CID83211375
Molecular FormulaC14H27N3O4
Molecular Weight301.39 g/mol
Exact Mass301.20
IUPAC Nametert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(COCC(N)C(N)=O)C1
InChIInChI=1S/C14H27N3O4/c1-14(2,3)21-13(19)17-6-4-5-10(7-17)8-20-9-11(15)12(16)18/h10-11H,4-9,15H2,1-3H3,(H2,16,18)
InChIKeyZMJXHIDERPGVPG-UHFFFAOYSA-N
XLogP0.46
TPSA107.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[(2-methylpropan-2-yl)oxymethyl]piperidine-1-carboxylate
CID 118163740
(2S)-2-amino-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 27281827
tert-butyl (3S)-3-(prop-2-enoxymethyl)piperidine-1-carboxylate
CID 89323533
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl 3-[(3-methoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate
CID 83211000
tert-butyl 3-[(3-ethoxy-3-oxopropoxy)methyl]piperidine-1-carboxylate
CID 54043690
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(2-aminopropyl)azepane-1-carboxylate
CID 83913154
tert-butyl 3-(methylsulfonyloxymethyl)piperidine-1-carboxylate
CID 22647269
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
tert-butyl 3-(2-hydroxypropyl)piperidine-1-carboxylate
CID 69161841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate (CID 83211375) is tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC(COCC(N)C(N)=O)C1.
What is the InChIKey of tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate?
The InChIKey is ZMJXHIDERPGVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O4/c1-14(2,3)21-13(19)17-6-4-5-10(7-17)8-20-9-11(15)12(16)18/h10-11H,4-9,15H2,1-3H3,(H2,16,18).
What are the key properties of tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate?
tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate has a molecular weight of 301.39 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2,3-diamino-3-oxopropoxy)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 83211375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).