2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid

C12H19NO4 — CID 155763610

IUPAC2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid
SMILESC[C@@H]1C2CC(C2)C[C@H]1N(COC=O)CC(=O)O
InChIInChI=1S/C12H19NO4/c1-8-10-2-9(3-10)4-11(8)13(5-12(15)16)6-17-7-14/h7-11H,2-6H2,1H3,(H,15,16)/t8-,9?,10?,11-/m1/s1
InChIKeyAGDCXPFCLZZVSA-AGVGLQIMSA-N
MW241.29 g/mol
LogP0.94
Rot. Bonds6

About 2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid

2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid (PubChem CID 155763610) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid.

Molecular Properties

Compound Name2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid
PubChem CID155763610
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid
SMILESC[C@@H]1C2CC(C2)C[C@H]1N(COC=O)CC(=O)O
InChIInChI=1S/C12H19NO4/c1-8-10-2-9(3-10)4-11(8)13(5-12(15)16)6-17-7-14/h7-11H,2-6H2,1H3,(H,15,16)/t8-,9?,10?,11-/m1/s1
InChIKeyAGDCXPFCLZZVSA-AGVGLQIMSA-N
XLogP0.94
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[cyclohexyl(formyloxymethyl)amino]acetic acid;methane;propane
CID 158576303
2-[[(1S,2S)-2-[bis(carboxymethyl)amino]cyclohexyl]-[2-[[[(1R,2R)-2-[bis(formyloxymethyl)amino]cyclohexyl]-(formyloxymethyl)amino]methyl]heptyl]amino]acetic acid
CID 158670083
2-[(2-adamantylamino)-methylamino]acetic acid;hydrochloride
CID 70528249
2-[2-[bis(formyloxymethyl)amino]ethyl-[2-[2-[di(propan-2-yl)amino]ethyl-(formyloxymethyl)amino]ethyl]amino]acetic acid
CID 153195675
2-[2-[2-[bis(formyloxymethyl)amino]ethyl-(formyloxymethyl)amino]ethyl-(3-methyl-2-oxobutyl)amino]acetic acid
CID 170530791
2-[2-[formyloxymethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]ethyl-[[3-hydroxy-5-(hydroxymethyl)-2-methylpiperidin-4-yl]methyl]amino]acetic acid
CID 140573998
2-[[(1R,2R)-2-[[(2R)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid;2-[[(1R,2R)-2-[[(2S)-2-[bis(formyloxymethyl)amino]-3-(4-nitrophenyl)propyl]-(formyloxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 158574891
2-[adamantane-2-carbonyl(propyl)amino]acetic acid
CID 81096544
2-[2-methoxyethyl-(3-methylcyclobutyl)amino]acetic acid
CID 103565164
2-[(2,5-dimethylcyclohexyl)-prop-2-enylamino]acetic acid
CID 79285353
2-[(5-methyl-2-propan-2-ylcyclohexyl)-prop-2-enylamino]acetic acid
CID 79285316
2-[[2-[bis(hydroperoxymethyl)amino]cyclohexyl]-(carboxymethyl)amino]acetic acid
CID 23594176

Frequently Asked Questions

What is the IUPAC name of 2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid?
The IUPAC name of 2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid (CID 155763610) is 2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid.
What is the SMILES notation for 2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid?
The canonical SMILES for 2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid is C[C@@H]1C2CC(C2)C[C@H]1N(COC=O)CC(=O)O.
What is the InChIKey of 2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid?
The InChIKey is AGDCXPFCLZZVSA-AGVGLQIMSA-N. The full InChI is InChI=1S/C12H19NO4/c1-8-10-2-9(3-10)4-11(8)13(5-12(15)16)6-17-7-14/h7-11H,2-6H2,1H3,(H,15,16)/t8-,9?,10?,11-/m1/s1.
What are the key properties of 2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid?
2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid has a molecular weight of 241.29 g/mol, XLogP of 0.94, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[formyloxymethyl-[(2R,3R)-2-methyl-3-bicyclo[3.1.1]heptanyl]amino]acetic acid is sourced from PubChem (CID 155763610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).