ditert-butyl 2,2-bis(3-aminopropyl)propanedioate

C17H34N2O4 — CID 150307603

IUPACditert-butyl 2,2-bis(3-aminopropyl)propanedioate
SMILESCC(C)(C)OC(=O)C(CCCN)(CCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O4/c1-15(2,3)22-13(20)17(9-7-11-18,10-8-12-19)14(21)23-16(4,5)6/h7-12,18-19H2,1-6H3
InChIKeyGKXVINROCCAPIX-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.13
Rot. Bonds8

About ditert-butyl 2,2-bis(3-aminopropyl)propanedioate

ditert-butyl 2,2-bis(3-aminopropyl)propanedioate (PubChem CID 150307603) has the molecular formula C17H34N2O4 and a molecular weight of 330.47 g/mol. Its IUPAC name is ditert-butyl 2,2-bis(3-aminopropyl)propanedioate.

Molecular Properties

Compound Nameditert-butyl 2,2-bis(3-aminopropyl)propanedioate
PubChem CID150307603
Molecular FormulaC17H34N2O4
Molecular Weight330.47 g/mol
Exact Mass330.25
IUPAC Nameditert-butyl 2,2-bis(3-aminopropyl)propanedioate
SMILESCC(C)(C)OC(=O)C(CCCN)(CCCN)C(=O)OC(C)(C)C
InChIInChI=1S/C17H34N2O4/c1-15(2,3)22-13(20)17(9-7-11-18,10-8-12-19)14(21)23-16(4,5)6/h7-12,18-19H2,1-6H3
InChIKeyGKXVINROCCAPIX-UHFFFAOYSA-N
XLogP2.13
TPSA104.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2,2-bis(3-aminopropyl)propanedioate?
The IUPAC name of ditert-butyl 2,2-bis(3-aminopropyl)propanedioate (CID 150307603) is ditert-butyl 2,2-bis(3-aminopropyl)propanedioate.
What is the SMILES notation for ditert-butyl 2,2-bis(3-aminopropyl)propanedioate?
The canonical SMILES for ditert-butyl 2,2-bis(3-aminopropyl)propanedioate is CC(C)(C)OC(=O)C(CCCN)(CCCN)C(=O)OC(C)(C)C.
What is the InChIKey of ditert-butyl 2,2-bis(3-aminopropyl)propanedioate?
The InChIKey is GKXVINROCCAPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O4/c1-15(2,3)22-13(20)17(9-7-11-18,10-8-12-19)14(21)23-16(4,5)6/h7-12,18-19H2,1-6H3.
What are the key properties of ditert-butyl 2,2-bis(3-aminopropyl)propanedioate?
ditert-butyl 2,2-bis(3-aminopropyl)propanedioate has a molecular weight of 330.47 g/mol, XLogP of 2.13, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2,2-bis(3-aminopropyl)propanedioate is sourced from PubChem (CID 150307603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).