tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine

C13H29N3O2 — CID 161168069

IUPACtert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine
SMILESCC(C)(C)OC=O.C[C@H]1CN(CCCN)CCN1
InChIInChI=1S/C8H19N3.C5H10O2/c1-8-7-11(5-2-3-9)6-4-10-8;1-5(2,3)7-4-6/h8,10H,2-7,9H2,1H3;4H,1-3H3/t8-;/m0./s1
InChIKeyUQUVJYNZCXXTSX-QRPNPIFTSA-N
MW259.39 g/mol
LogP0.59
Rot. Bonds4

About tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine

tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine (PubChem CID 161168069) has the molecular formula C13H29N3O2 and a molecular weight of 259.39 g/mol. Its IUPAC name is tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine.

Molecular Properties

Compound Nametert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine
PubChem CID161168069
Molecular FormulaC13H29N3O2
Molecular Weight259.39 g/mol
Exact Mass259.23
IUPAC Nametert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine
SMILESCC(C)(C)OC=O.C[C@H]1CN(CCCN)CCN1
InChIInChI=1S/C8H19N3.C5H10O2/c1-8-7-11(5-2-3-9)6-4-10-8;1-5(2,3)7-4-6/h8,10H,2-7,9H2,1H3;4H,1-3H3/t8-;/m0./s1
InChIKeyUQUVJYNZCXXTSX-QRPNPIFTSA-N
XLogP0.59
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine?
The IUPAC name of tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine (CID 161168069) is tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine.
What is the SMILES notation for tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine?
The canonical SMILES for tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine is CC(C)(C)OC=O.C[C@H]1CN(CCCN)CCN1.
What is the InChIKey of tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine?
The InChIKey is UQUVJYNZCXXTSX-QRPNPIFTSA-N. The full InChI is InChI=1S/C8H19N3.C5H10O2/c1-8-7-11(5-2-3-9)6-4-10-8;1-5(2,3)7-4-6/h8,10H,2-7,9H2,1H3;4H,1-3H3/t8-;/m0./s1.
What are the key properties of tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine?
tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine has a molecular weight of 259.39 g/mol, XLogP of 0.59, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;3-[(3S)-3-methylpiperazin-1-yl]propan-1-amine is sourced from PubChem (CID 161168069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).