2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid

C12H23N3O4 — CID 146223694

IUPAC2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid
SMILESO=C(O)NCCOCCOCCN1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C12H23N3O4/c16-12(17)13-1-3-18-5-6-19-4-2-15-9-10-7-11(15)8-14-10/h10-11,13-14H,1-9H2,(H,16,17)/t10-,11-/m0/s1
InChIKeyJYOABVNCGNRNJJ-QWRGUYRKSA-N
MW273.33 g/mol
LogP-0.67
Rot. Bonds9

About 2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid

2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid (PubChem CID 146223694) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid.

Molecular Properties

Compound Name2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid
PubChem CID146223694
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Name2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid
SMILESO=C(O)NCCOCCOCCN1C[C@@H]2C[C@H]1CN2
InChIInChI=1S/C12H23N3O4/c16-12(17)13-1-3-18-5-6-19-4-2-15-9-10-7-11(15)8-14-10/h10-11,13-14H,1-9H2,(H,16,17)/t10-,11-/m0/s1
InChIKeyJYOABVNCGNRNJJ-QWRGUYRKSA-N
XLogP-0.67
TPSA83.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-0.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Aminomethyl)pyrrolidine-1-carboxylic acid;4-methylmorpholine
CID 157314191
5-[[3-(4-Aminopiperidin-1-yl)pyrrolidin-1-yl]methyl]-1,3-oxazolidin-2-one
CID 80553088

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid?
The IUPAC name of 2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid (CID 146223694) is 2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid.
What is the SMILES notation for 2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid?
The canonical SMILES for 2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid is O=C(O)NCCOCCOCCN1C[C@@H]2C[C@H]1CN2.
What is the InChIKey of 2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid?
The InChIKey is JYOABVNCGNRNJJ-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H23N3O4/c16-12(17)13-1-3-18-5-6-19-4-2-15-9-10-7-11(15)8-14-10/h10-11,13-14H,1-9H2,(H,16,17)/t10-,11-/m0/s1.
What are the key properties of 2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid?
2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid has a molecular weight of 273.33 g/mol, XLogP of -0.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethoxy]ethoxy]ethylcarbamic acid is sourced from PubChem (CID 146223694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).