[4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate

C17H32N2O3 — CID 90962658

IUPAC[4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate
SMILESCC(C)(C)C1CC(C(=O)OCN2CCC(CN)CC2)CCO1
InChIInChI=1S/C17H32N2O3/c1-17(2,3)15-10-14(6-9-21-15)16(20)22-12-19-7-4-13(11-18)5-8-19/h13-15H,4-12,18H2,1-3H3
InChIKeyLJEVEKITVDXQJZ-UHFFFAOYSA-N
MW312.45 g/mol
LogP2.00
Rot. Bonds4

About [4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate

[4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate (PubChem CID 90962658) has the molecular formula C17H32N2O3 and a molecular weight of 312.45 g/mol. Its IUPAC name is [4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate.

Molecular Properties

Compound Name[4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate
PubChem CID90962658
Molecular FormulaC17H32N2O3
Molecular Weight312.45 g/mol
Exact Mass312.24
IUPAC Name[4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate
SMILESCC(C)(C)C1CC(C(=O)OCN2CCC(CN)CC2)CCO1
InChIInChI=1S/C17H32N2O3/c1-17(2,3)15-10-14(6-9-21-15)16(20)22-12-19-7-4-13(11-18)5-8-19/h13-15H,4-12,18H2,1-3H3
InChIKeyLJEVEKITVDXQJZ-UHFFFAOYSA-N
XLogP2.00
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.45
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate?
The IUPAC name of [4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate (CID 90962658) is [4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate.
What is the SMILES notation for [4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate?
The canonical SMILES for [4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate is CC(C)(C)C1CC(C(=O)OCN2CCC(CN)CC2)CCO1.
What is the InChIKey of [4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate?
The InChIKey is LJEVEKITVDXQJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O3/c1-17(2,3)15-10-14(6-9-21-15)16(20)22-12-19-7-4-13(11-18)5-8-19/h13-15H,4-12,18H2,1-3H3.
What are the key properties of [4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate?
[4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate has a molecular weight of 312.45 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)piperidin-1-yl]methyl 2-tert-butyloxane-4-carboxylate is sourced from PubChem (CID 90962658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).