N-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate

C9H12N2O6-2 — CID 22386565

IUPACN-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate
SMILESCCN(C(=O)[O-])C(=O)CC(=O)N(CC)C(=O)[O-]
InChIInChI=1S/C9H14N2O6/c1-3-10(8(14)15)6(12)5-7(13)11(4-2)9(16)17/h3-5H2,1-2H3,(H,14,15)(H,16,17)/p-2
InChIKeyRVMXJMVKKNFKHL-UHFFFAOYSA-L
MW244.20 g/mol
LogP-2.24
Rot. Bonds4

About N-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate

N-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate (PubChem CID 22386565) has the molecular formula C9H12N2O6-2 and a molecular weight of 244.20 g/mol. Its IUPAC name is N-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate.

Molecular Properties

Compound NameN-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate
PubChem CID22386565
Molecular FormulaC9H12N2O6-2
Molecular Weight244.20 g/mol
Exact Mass244.07
IUPAC NameN-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate
SMILESCCN(C(=O)[O-])C(=O)CC(=O)N(CC)C(=O)[O-]
InChIInChI=1S/C9H14N2O6/c1-3-10(8(14)15)6(12)5-7(13)11(4-2)9(16)17/h3-5H2,1-2H3,(H,14,15)(H,16,17)/p-2
InChIKeyRVMXJMVKKNFKHL-UHFFFAOYSA-L
XLogP-2.24
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.20
LogP ≤ 5-2.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N,N'-dihydroxy-N,N'-dimethylpropanediamide
CID 20659482
N-ethyl-N-(methylcarbamoyl)propanamide
CID 140999162
N-ethyl-N-(1H-1,2,4-triazol-5-ylcarbamoyl)carbamate
CID 57349108
zinc;bis(N,N-diethylcarbamate);N-ethylethanamine;zinc;chloride
CID 139066503
N,N-diethylethanamine;methanol;acetate
CID 19101833
4-(diethylamino)-2,4-dioxobutanoic acid
CID 12778864
N,N-diethylethanamine;3-oxobutanoate
CID 19857191
N-[1-[carboxylato(ethyl)amino]-2-chlorobutyl]-N-ethylcarbamate
CID 57350627
ethyl N-ethyl-N-(methylcarbamoyl)carbamate
CID 165094929
trisodium;propanoate
CID 86625665
indium(1+);propanoate
CID 101213769
propanoate;uranium(4+)
CID 51035197

Frequently Asked Questions

What is the IUPAC name of N-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate?
The IUPAC name of N-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate (CID 22386565) is N-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate.
What is the SMILES notation for N-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate?
The canonical SMILES for N-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate is CCN(C(=O)[O-])C(=O)CC(=O)N(CC)C(=O)[O-].
What is the InChIKey of N-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate?
The InChIKey is RVMXJMVKKNFKHL-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H14N2O6/c1-3-10(8(14)15)6(12)5-7(13)11(4-2)9(16)17/h3-5H2,1-2H3,(H,14,15)(H,16,17)/p-2.
What are the key properties of N-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate?
N-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate has a molecular weight of 244.20 g/mol, XLogP of -2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[carboxylato(ethyl)amino]-3-oxopropanoyl]-N-ethylcarbamate is sourced from PubChem (CID 22386565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).