2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid

C12H21N3O4 — CID 62825167

IUPAC2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C12H21N3O4/c16-11(17)10-13-2-1-3-14(5-4-13)12(18)15-6-8-19-9-7-15/h1-10H2,(H,16,17)
InChIKeyZXKJXSMKIKMPNL-UHFFFAOYSA-N
MW271.32 g/mol
LogP-0.47
Rot. Bonds2

About 2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid

2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid (PubChem CID 62825167) has the molecular formula C12H21N3O4 and a molecular weight of 271.32 g/mol. Its IUPAC name is 2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
PubChem CID62825167
Molecular FormulaC12H21N3O4
Molecular Weight271.32 g/mol
Exact Mass271.15
IUPAC Name2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid
SMILESO=C(O)CN1CCCN(C(=O)N2CCOCC2)CC1
InChIInChI=1S/C12H21N3O4/c16-11(17)10-13-2-1-3-14(5-4-13)12(18)15-6-8-19-9-7-15/h1-10H2,(H,16,17)
InChIKeyZXKJXSMKIKMPNL-UHFFFAOYSA-N
XLogP-0.47
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The IUPAC name of 2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid (CID 62825167) is 2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The canonical SMILES for 2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid is O=C(O)CN1CCCN(C(=O)N2CCOCC2)CC1.
What is the InChIKey of 2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
The InChIKey is ZXKJXSMKIKMPNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O4/c16-11(17)10-13-2-1-3-14(5-4-13)12(18)15-6-8-19-9-7-15/h1-10H2,(H,16,17).
What are the key properties of 2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid?
2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid has a molecular weight of 271.32 g/mol, XLogP of -0.47, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(morpholine-4-carbonyl)-1,4-diazepan-1-yl]acetic acid is sourced from PubChem (CID 62825167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).