2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride

C12H22ClNO4 — CID 67719383

IUPAC2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride
SMILESCOC(=O)CCC1CCC(NCC(=O)O)CC1.Cl
InChIInChI=1S/C12H21NO4.ClH/c1-17-12(16)7-4-9-2-5-10(6-3-9)13-8-11(14)15;/h9-10,13H,2-8H2,1H3,(H,14,15);1H
InChIKeyKLBOOEXCYGIVJX-UHFFFAOYSA-N
MW279.76 g/mol
LogP1.59
Rot. Bonds6

About 2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride

2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride (PubChem CID 67719383) has the molecular formula C12H22ClNO4 and a molecular weight of 279.76 g/mol. Its IUPAC name is 2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride
PubChem CID67719383
Molecular FormulaC12H22ClNO4
Molecular Weight279.76 g/mol
Exact Mass279.12
IUPAC Name2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride
SMILESCOC(=O)CCC1CCC(NCC(=O)O)CC1.Cl
InChIInChI=1S/C12H21NO4.ClH/c1-17-12(16)7-4-9-2-5-10(6-3-9)13-8-11(14)15;/h9-10,13H,2-8H2,1H3,(H,14,15);1H
InChIKeyKLBOOEXCYGIVJX-UHFFFAOYSA-N
XLogP1.59
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.76
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride?
The IUPAC name of 2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride (CID 67719383) is 2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride.
What is the SMILES notation for 2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride?
The canonical SMILES for 2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride is COC(=O)CCC1CCC(NCC(=O)O)CC1.Cl.
What is the InChIKey of 2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride?
The InChIKey is KLBOOEXCYGIVJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4.ClH/c1-17-12(16)7-4-9-2-5-10(6-3-9)13-8-11(14)15;/h9-10,13H,2-8H2,1H3,(H,14,15);1H.
What are the key properties of 2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride?
2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride has a molecular weight of 279.76 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-methoxy-3-oxopropyl)cyclohexyl]amino]acetic acid;hydrochloride is sourced from PubChem (CID 67719383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).