2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate

C16H22NO5- — CID 86759529

IUPAC2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate
SMILESNCC1(CC(=O)O)CCCCC1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C9H17NO2.C7H6O3/c10-7-9(6-8(11)12)4-2-1-3-5-9;8-6-4-2-1-3-5(6)7(9)10/h1-7,10H2,(H,11,12);1-4,8H,(H,9,10)/p-1
InChIKeyHTSNQXBKTXXQGW-UHFFFAOYSA-M
MW308.35 g/mol
LogP1.83
Rot. Bonds4

About 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate

2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate (PubChem CID 86759529) has the molecular formula C16H22NO5- and a molecular weight of 308.35 g/mol. Its IUPAC name is 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate.

Molecular Properties

Compound Name2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate
PubChem CID86759529
Molecular FormulaC16H22NO5-
Molecular Weight308.35 g/mol
Exact Mass308.15
IUPAC Name2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate
SMILESNCC1(CC(=O)O)CCCCC1.O=C(O)c1ccccc1[O-]
InChIInChI=1S/C9H17NO2.C7H6O3/c10-7-9(6-8(11)12)4-2-1-3-5-9;8-6-4-2-1-3-5(6)7(9)10/h1-7,10H2,(H,11,12);1-4,8H,(H,9,10)/p-1
InChIKeyHTSNQXBKTXXQGW-UHFFFAOYSA-M
XLogP1.83
TPSA123.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.35
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
CID 18668043
copper bis(2-carboxyphenolate)
CID 54683201
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
potassium 2-carboxyphenolate
CID 23689489
dicalcium bis(2-carboxyphenolate)
CID 158572383
dilithium bis(2-carboxyphenolate)
CID 54690284
magnesium tris(2-carboxyphenolate)
CID 54714197
triazanium;tris(2-carboxyphenolate)
CID 172802459
magnesium bis(2-carboxyphenolate)
CID 54684589
copper;2-aminoacetate;2-carboxyphenolate
CID 54741776
2-carboxyphenolate carbonate
CID 54676053

Frequently Asked Questions

What is the IUPAC name of 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate?
The IUPAC name of 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate (CID 86759529) is 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate.
What is the SMILES notation for 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate?
The canonical SMILES for 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate is NCC1(CC(=O)O)CCCCC1.O=C(O)c1ccccc1[O-].
What is the InChIKey of 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate?
The InChIKey is HTSNQXBKTXXQGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H17NO2.C7H6O3/c10-7-9(6-8(11)12)4-2-1-3-5-9;8-6-4-2-1-3-5(6)7(9)10/h1-7,10H2,(H,11,12);1-4,8H,(H,9,10)/p-1.
What are the key properties of 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate?
2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate has a molecular weight of 308.35 g/mol, XLogP of 1.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(aminomethyl)cyclohexyl]acetic acid;2-carboxyphenolate is sourced from PubChem (CID 86759529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).