2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid

C11H19NO2 — CID 57438053

IUPAC2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid
SMILESNC[C@@]1(CC(=O)O)CC[C@H]2CC[C@H]2C1
InChIInChI=1S/C11H19NO2/c12-7-11(6-10(13)14)4-3-8-1-2-9(8)5-11/h8-9H,1-7,12H2,(H,13,14)/t8-,9+,11+/m1/s1
InChIKeySJWHTCAYYMYVKJ-YWVKMMECSA-N
MW197.28 g/mol
LogP1.62
Rot. Bonds3

About 2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid

2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid (PubChem CID 57438053) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid.

Molecular Properties

Compound Name2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid
PubChem CID57438053
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid
SMILESNC[C@@]1(CC(=O)O)CC[C@H]2CC[C@H]2C1
InChIInChI=1S/C11H19NO2/c12-7-11(6-10(13)14)4-3-8-1-2-9(8)5-11/h8-9H,1-7,12H2,(H,13,14)/t8-,9+,11+/m1/s1
InChIKeySJWHTCAYYMYVKJ-YWVKMMECSA-N
XLogP1.62
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3S)-1-(aminomethyl)-3-methylcyclopentyl]acetic acid
CID 46227593
2-[3-(aminomethyl)-3-bicyclo[3.1.0]hexanyl]acetic acid
CID 11557357
2-[1-(carboxymethyl)-4-cyclohexylcyclohexyl]acetic acid
CID 71401425
2-[1-(aminomethyl)-3-methylcyclohexyl]acetic acid;hydrochloride
CID 45260252
2-[1-(aminomethyl)-4,4-dimethylcyclohexyl]acetic acid
CID 10776157
2-[(1S)-1-(aminomethyl)-3-benzylcyclopentyl]acetic acid
CID 69439293
2-[(3S,4S)-1-(aminomethyl)-3,4-diethylcyclopentyl]acetic acid
CID 46886675
2-[1-(aminomethyl)-4-propylcyclohexyl]acetic acid;hydrochloride
CID 142651659
2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrobromide
CID 66875980
sodium;2-[1-(aminomethyl)cyclohexyl]acetic acid;hydrate
CID 18668043
2-[1-(aminomethyl)-3-methoxycyclobutyl]acetic acid
CID 106824653
2-[4-(aminomethyl)oxan-4-yl]acetic acid;hydrochloride
CID 45260303

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid?
The IUPAC name of 2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid (CID 57438053) is 2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid.
What is the SMILES notation for 2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid?
The canonical SMILES for 2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid is NC[C@@]1(CC(=O)O)CC[C@H]2CC[C@H]2C1.
What is the InChIKey of 2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid?
The InChIKey is SJWHTCAYYMYVKJ-YWVKMMECSA-N. The full InChI is InChI=1S/C11H19NO2/c12-7-11(6-10(13)14)4-3-8-1-2-9(8)5-11/h8-9H,1-7,12H2,(H,13,14)/t8-,9+,11+/m1/s1.
What are the key properties of 2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid?
2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid has a molecular weight of 197.28 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S,6R)-3-(aminomethyl)-3-bicyclo[4.2.0]octanyl]acetic acid is sourced from PubChem (CID 57438053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).