2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid

C12H20N2O6 — CID 164771517

IUPAC2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid
SMILESO=COCN1CCC(CN(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C12H20N2O6/c15-9-20-8-13-3-1-10(2-4-13)5-14(6-11(16)17)7-12(18)19/h9-10H,1-8H2,(H,16,17)(H,18,19)
InChIKeyMBSAGHNSASLLMT-UHFFFAOYSA-N
MW288.30 g/mol
LogP-0.70
Rot. Bonds9

About 2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid

2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid (PubChem CID 164771517) has the molecular formula C12H20N2O6 and a molecular weight of 288.30 g/mol. Its IUPAC name is 2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid
PubChem CID164771517
Molecular FormulaC12H20N2O6
Molecular Weight288.30 g/mol
Exact Mass288.13
IUPAC Name2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid
SMILESO=COCN1CCC(CN(CC(=O)O)CC(=O)O)CC1
InChIInChI=1S/C12H20N2O6/c15-9-20-8-13-3-1-10(2-4-13)5-14(6-11(16)17)7-12(18)19/h9-10H,1-8H2,(H,16,17)(H,18,19)
InChIKeyMBSAGHNSASLLMT-UHFFFAOYSA-N
XLogP-0.70
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 5-0.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-[4-[[carboxymethyl-[(2-hydroxyphenyl)methyl]amino]methyl]piperidin-1-yl]acetic acid
CID 167068847
2-[(2-amino-2-oxoethyl)-(cyclobutylmethyl)amino]acetic acid
CID 107440783
2-[(3-chloro-2-methylprop-2-enyl)-(cyclopropylmethyl)amino]acetic acid
CID 106439202
2-[4-(formyloxymethyl)-1,4,7-triazonan-1-yl]acetic acid
CID 162694230
2-[10-(formyloxymethyl)-1,4,7,10-tetrazabicyclo[5.5.3]pentadecan-4-yl]acetic acid
CID 88869658
2-[4-(carboxymethyl)-10-[3-[[[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]-(phosphonomethyl)amino]methyl-(phosphonomethyl)amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid;2-[4-(carboxymethyl)-10-[3-[carboxymethyl-[[carboxymethyl-[3-[4-(carboxymethyl)-7,10-bis(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]-2-hydroxypropyl]amino]methyl]amino]-2-hydroxypropyl]-7-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 157395207
2-[7-(carboxymethyl)-4-(3,3-dimethyl-2-oxobutyl)-10-(formyloxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 170690390
2-[cyclopropylmethyl-(1-ethylpiperidin-4-yl)amino]acetic acid
CID 65055001
2-[cyclopropylmethyl-[2-(diethylamino)ethyl]amino]acetic acid
CID 43656536
2-[4-(carboxymethyl)-7-(formyloxymethyl)-10-(2-hydroxypropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 161292810
2-[cyclopropylmethyl-[2-[ethyl(2-methylprop-2-enyl)amino]-2-oxoethyl]amino]acetic acid
CID 43656730
2-[cyclobutylmethyl(2-methoxyethyl)amino]acetic acid
CID 65457394

Frequently Asked Questions

What is the IUPAC name of 2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid?
The IUPAC name of 2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid (CID 164771517) is 2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid.
What is the SMILES notation for 2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid?
The canonical SMILES for 2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid is O=COCN1CCC(CN(CC(=O)O)CC(=O)O)CC1.
What is the InChIKey of 2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid?
The InChIKey is MBSAGHNSASLLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O6/c15-9-20-8-13-3-1-10(2-4-13)5-14(6-11(16)17)7-12(18)19/h9-10H,1-8H2,(H,16,17)(H,18,19).
What are the key properties of 2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid?
2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid has a molecular weight of 288.30 g/mol, XLogP of -0.70, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxymethyl-[[1-(formyloxymethyl)piperidin-4-yl]methyl]amino]acetic acid is sourced from PubChem (CID 164771517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).