prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate

C8H13NO3 — CID 87196007

IUPACprop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate
SMILESC=CCOC(=O)[N+]1([O-])CCCC1
InChIInChI=1S/C8H13NO3/c1-2-7-12-8(10)9(11)5-3-4-6-9/h2H,1,3-7H2
InChIKeyXVTRCMJCPAUOJO-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.42
Rot. Bonds2

About prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate

prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate (PubChem CID 87196007) has the molecular formula C8H13NO3 and a molecular weight of 171.20 g/mol. Its IUPAC name is prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate
PubChem CID87196007
Molecular FormulaC8H13NO3
Molecular Weight171.20 g/mol
Exact Mass171.09
IUPAC Nameprop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate
SMILESC=CCOC(=O)[N+]1([O-])CCCC1
InChIInChI=1S/C8H13NO3/c1-2-7-12-8(10)9(11)5-3-4-6-9/h2H,1,3-7H2
InChIKeyXVTRCMJCPAUOJO-UHFFFAOYSA-N
XLogP1.42
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

prop-2-enyl 1-pyrrolidin-1-ylpyrrolidin-1-ium-1-carboxylate
CID 54329596
bis(prop-2-enyl) carbonate;ethene
CID 87465968
bis(prop-2-enyl) (Z)-but-2-enedioate
CID 5354266
bis(prop-2-enyl) but-2-enedioate
CID 173228436
ethene;2-prop-2-enoxycarbonyloxyethyl prop-2-enyl carbonate
CID 22459483
2-oxo-2-prop-2-enoxyacetate
CID 18533281
prop-2-enyl 1-bromocyclohexane-1-carboxylate
CID 135015067
tetrakis(2-oxo-2-prop-2-enoxyacetate);titanium(4+)
CID 173131012
prop-2-enyl (E)-3-cyclopentylprop-2-enoate
CID 11687001
2-methoxyacetate;1-methyl-1-prop-2-enylpyrrolidin-1-ium
CID 118645014
prop-2-enyl cyclododecanecarboxylate
CID 139624721
prop-2-enyl piperidine-1-carboxylate;hydrochloride
CID 139812322

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate?
The IUPAC name of prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate (CID 87196007) is prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate.
What is the SMILES notation for prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate?
The canonical SMILES for prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate is C=CCOC(=O)[N+]1([O-])CCCC1.
What is the InChIKey of prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate?
The InChIKey is XVTRCMJCPAUOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO3/c1-2-7-12-8(10)9(11)5-3-4-6-9/h2H,1,3-7H2.
What are the key properties of prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate?
prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate has a molecular weight of 171.20 g/mol, XLogP of 1.42, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 1-oxidopyrrolidin-1-ium-1-carboxylate is sourced from PubChem (CID 87196007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).