tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate

C22H44N4O4 — CID 174823448

IUPACtert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)CC1.CC(C)(C)OC(=O)N1CCCC(CN)C1
InChIInChI=1S/2C11H22N2O2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h2*9H,4-8,12H2,1-3H3
InChIKeyBKWGRAZNQMLLTF-UHFFFAOYSA-N
MW428.62 g/mol
LogP3.18
Rot. Bonds2

About tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate

tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate (PubChem CID 174823448) has the molecular formula C22H44N4O4 and a molecular weight of 428.62 g/mol. Its IUPAC name is tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
PubChem CID174823448
Molecular FormulaC22H44N4O4
Molecular Weight428.62 g/mol
Exact Mass428.34
IUPAC Nametert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN)CC1.CC(C)(C)OC(=O)N1CCCC(CN)C1
InChIInChI=1S/2C11H22N2O2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h2*9H,4-8,12H2,1-3H3
InChIKeyBKWGRAZNQMLLTF-UHFFFAOYSA-N
XLogP3.18
TPSA111.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.62
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (4S)-4-(hydroxymethyl)azepane-1-carboxylate
CID 86326135
tert-butyl 3-(hydroxymethyl)piperidine-1-carboxylate
CID 2763851
tert-butyl 3-(3-amino-2-oxopropyl)piperidine-1-carboxylate
CID 82380599
tert-butyl 3-(3-aminopropyl)piperidine-1-carboxylate
CID 68857542
tert-butyl (3S)-3-(2-amino-2-oxoethyl)piperidine-1-carboxylate
CID 156540665
tert-butyl (3S,4S)-4-(aminomethyl)-3-methylazepane-1-carboxylate
CID 125117061
tert-butyl 3-aminopiperidine-1-carboxylate;dihydrochloride
CID 155920291
tert-butyl 3-(2-aminoethyl)azepane-1-carboxylate
CID 83488042
tert-butyl 3-(sulfinamoylmethyl)piperidine-1-carboxylate
CID 165459517
(2S)-2-amino-3-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]propanoic acid
CID 27281827
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]acetic acid
CID 53302291
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]acetic acid
CID 4115028

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate (CID 174823448) is tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN)CC1.CC(C)(C)OC(=O)N1CCCC(CN)C1.
What is the InChIKey of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate?
The InChIKey is BKWGRAZNQMLLTF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H22N2O2/c1-11(2,3)15-10(14)13-6-4-9(8-12)5-7-13;1-11(2,3)15-10(14)13-6-4-5-9(7-12)8-13/h2*9H,4-8,12H2,1-3H3.
What are the key properties of tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate?
tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate has a molecular weight of 428.62 g/mol, XLogP of 3.18, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(aminomethyl)piperidine-1-carboxylate;tert-butyl 4-(aminomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 174823448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).