ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate

C11H20N2O4 — CID 3255004

IUPACethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate
SMILESCCCC(C(=O)OCC)C(C)=NNC(=O)OC
InChIInChI=1S/C11H20N2O4/c1-5-7-9(10(14)17-6-2)8(3)12-13-11(15)16-4/h9H,5-7H2,1-4H3,(H,13,15)
InChIKeyCFUXHGZYLUOTHC-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.70
Rot. Bonds6

About ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate

ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate (PubChem CID 3255004) has the molecular formula C11H20N2O4 and a molecular weight of 244.29 g/mol. Its IUPAC name is ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate.

Molecular Properties

Compound Nameethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate
PubChem CID3255004
Molecular FormulaC11H20N2O4
Molecular Weight244.29 g/mol
Exact Mass244.14
IUPAC Nameethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate
SMILESCCCC(C(=O)OCC)C(C)=NNC(=O)OC
InChIInChI=1S/C11H20N2O4/c1-5-7-9(10(14)17-6-2)8(3)12-13-11(15)16-4/h9H,5-7H2,1-4H3,(H,13,15)
InChIKeyCFUXHGZYLUOTHC-UHFFFAOYSA-N
XLogP1.70
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S,3Z)-2-ethyl-3-(methoxycarbonylhydrazinylidene)butanoate
CID 7278066
ethyl (2S)-2-[(Z)-N-benzamido-C-methylcarbonimidoyl]pentanoate
CID 40557497
ethyl (2S)-2-[(E)-C-methyl-N-[(4-phenylbenzoyl)amino]carbonimidoyl]pentanoate
CID 98075591
ethyl 2-[C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate
CID 4046446
ethyl 2-[(E)-C-methyl-N-[(2-naphthalen-2-yloxyacetyl)amino]carbonimidoyl]pentanoate
CID 45146406
methyl (2E)-2-(ethoxycarbonylhydrazinylidene)propanoate
CID 121226690
methyl (3E)-2-chloro-3-(methoxycarbonylhydrazinylidene)butanoate
CID 134897095
1-O-ethyl 3-O-propyl 2-propylpropanedioate
CID 175366314
ethyl (2R)-2-[C-methyl-N-(2-nitroanilino)carbonimidoyl]pentanoate
CID 129431843
methyl N-(dipropoxymethylideneamino)carbamate
CID 22617107
ethyl (2S)-2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
CID 129449329
ethyl 2-ethyl-3-[(3,4,5-trimethoxybenzoyl)hydrazinylidene]butanoate
CID 3256657

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate?
The IUPAC name of ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate (CID 3255004) is ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate.
What is the SMILES notation for ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate?
The canonical SMILES for ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate is CCCC(C(=O)OCC)C(C)=NNC(=O)OC.
What is the InChIKey of ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate?
The InChIKey is CFUXHGZYLUOTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O4/c1-5-7-9(10(14)17-6-2)8(3)12-13-11(15)16-4/h9H,5-7H2,1-4H3,(H,13,15).
What are the key properties of ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate?
ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate has a molecular weight of 244.29 g/mol, XLogP of 1.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[N-(methoxycarbonylamino)-C-methylcarbonimidoyl]pentanoate is sourced from PubChem (CID 3255004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).