2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate

C10H18N2O5 — CID 88603524

IUPAC2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate
SMILESCCCOCCOC(=O)/C=C(\N)COC(N)=O
InChIInChI=1S/C10H18N2O5/c1-2-3-15-4-5-16-9(13)6-8(11)7-17-10(12)14/h6H,2-5,7,11H2,1H3,(H2,12,14)/b8-6-
InChIKeyUTWMHVVAYKIBDT-VURMDHGXSA-N
MW246.26 g/mol
LogP-0.11
Rot. Bonds8

About 2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate

2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate (PubChem CID 88603524) has the molecular formula C10H18N2O5 and a molecular weight of 246.26 g/mol. Its IUPAC name is 2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate.

Molecular Properties

Compound Name2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate
PubChem CID88603524
Molecular FormulaC10H18N2O5
Molecular Weight246.26 g/mol
Exact Mass246.12
IUPAC Name2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate
SMILESCCCOCCOC(=O)/C=C(\N)COC(N)=O
InChIInChI=1S/C10H18N2O5/c1-2-3-15-4-5-16-9(13)6-8(11)7-17-10(12)14/h6H,2-5,7,11H2,1H3,(H2,12,14)/b8-6-
InChIKeyUTWMHVVAYKIBDT-VURMDHGXSA-N
XLogP-0.11
TPSA113.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-propoxyethoxy)ethoxy]ethyl carbamate
CID 177163981
propyl (Z)-3-amino-4-methoxybut-2-enoate
CID 88823275
2-heptoxyethyl 3-aminobut-2-enoate
CID 71409461
ethyl (E)-4-acetyloxy-3-aminobut-2-enoate
CID 13374842
2-[2-(2-propoxyethoxy)ethoxy]ethyl propanoate
CID 87832523
3-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propanamide
CID 138616319
ethyl (Z)-3-amino-4-methoxybut-2-enoate
CID 45122131
4-O-[2-[2-(4-butoxy-4-oxobut-2-enoyl)oxyethoxy]ethyl] 1-O-butyl but-2-enedioate
CID 54354439
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141080545
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141061344
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141192145
2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-methylbut-2-enoate
CID 141192139

Frequently Asked Questions

What is the IUPAC name of 2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate?
The IUPAC name of 2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate (CID 88603524) is 2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate.
What is the SMILES notation for 2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate?
The canonical SMILES for 2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate is CCCOCCOC(=O)/C=C(\N)COC(N)=O.
What is the InChIKey of 2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate?
The InChIKey is UTWMHVVAYKIBDT-VURMDHGXSA-N. The full InChI is InChI=1S/C10H18N2O5/c1-2-3-15-4-5-16-9(13)6-8(11)7-17-10(12)14/h6H,2-5,7,11H2,1H3,(H2,12,14)/b8-6-.
What are the key properties of 2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate?
2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate has a molecular weight of 246.26 g/mol, XLogP of -0.11, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-propoxyethyl (Z)-3-amino-4-carbamoyloxybut-2-enoate is sourced from PubChem (CID 88603524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).