methyl 2-[(2-isocyanatoacetyl)amino]acetate

C6H8N2O4 — CID 139461110

IUPACmethyl 2-[(2-isocyanatoacetyl)amino]acetate
SMILESCOC(=O)CNC(=O)CN=C=O
InChIInChI=1S/C6H8N2O4/c1-12-6(11)3-8-5(10)2-7-4-9/h2-3H2,1H3,(H,8,10)
InChIKeyDWHUMEBFAFRQPD-UHFFFAOYSA-N
MW172.14 g/mol
LogP-1.39
Rot. Bonds4

About methyl 2-[(2-isocyanatoacetyl)amino]acetate

methyl 2-[(2-isocyanatoacetyl)amino]acetate (PubChem CID 139461110) has the molecular formula C6H8N2O4 and a molecular weight of 172.14 g/mol. Its IUPAC name is methyl 2-[(2-isocyanatoacetyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-isocyanatoacetyl)amino]acetate
PubChem CID139461110
Molecular FormulaC6H8N2O4
Molecular Weight172.14 g/mol
Exact Mass172.05
IUPAC Namemethyl 2-[(2-isocyanatoacetyl)amino]acetate
SMILESCOC(=O)CNC(=O)CN=C=O
InChIInChI=1S/C6H8N2O4/c1-12-6(11)3-8-5(10)2-7-4-9/h2-3H2,1H3,(H,8,10)
InChIKeyDWHUMEBFAFRQPD-UHFFFAOYSA-N
XLogP-1.39
TPSA84.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 5-1.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[6-[(2-methoxy-2-oxoethyl)amino]-6-oxohexanoyl]amino]acetate
CID 3243567
methyl 2-[(2-aminoacetyl)amino]acetate;hydrochloride
CID 13029724
methyl 2-(3-aminobutanoylamino)acetate
CID 60914832
methyl 2-(methoxycarbonylamino)acetate
CID 14133519
methyl 2-[[2-(2-methoxyethoxy)acetyl]amino]acetate
CID 43431221
methyl 2-(4-methoxybutanoylamino)acetate
CID 112729446
4-[(2-methoxy-2-oxoethyl)amino]-2,2-dimethyl-4-oxobutanoic acid
CID 65302151
[(2-isocyanatoacetyl)oxymethylcarbamoylamino]methyl 2-isocyanatoacetate
CID 153448875
methyl 2-[(2-propan-2-yloxyacetyl)amino]acetate
CID 112686620
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate
CID 43431550
methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
CID 130272723
methyl 2-(pent-4-enoylamino)acetate
CID 59153848

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-isocyanatoacetyl)amino]acetate?
The IUPAC name of methyl 2-[(2-isocyanatoacetyl)amino]acetate (CID 139461110) is methyl 2-[(2-isocyanatoacetyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-isocyanatoacetyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-isocyanatoacetyl)amino]acetate is COC(=O)CNC(=O)CN=C=O.
What is the InChIKey of methyl 2-[(2-isocyanatoacetyl)amino]acetate?
The InChIKey is DWHUMEBFAFRQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O4/c1-12-6(11)3-8-5(10)2-7-4-9/h2-3H2,1H3,(H,8,10).
What are the key properties of methyl 2-[(2-isocyanatoacetyl)amino]acetate?
methyl 2-[(2-isocyanatoacetyl)amino]acetate has a molecular weight of 172.14 g/mol, XLogP of -1.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-isocyanatoacetyl)amino]acetate is sourced from PubChem (CID 139461110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).