ethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate

C11H17NO2P+ — CID 135302909

IUPACethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C1(CN[P+]2=CC2)CC1
InChIInChI=1S/C11H17NO2P/c1-3-14-10(13)9(2)11(4-5-11)8-12-15-6-7-15/h6,12H,2-5,7-8H2,1H3/q+1
InChIKeyVNJWWOLIYUEMQW-UHFFFAOYSA-N
MW226.24 g/mol
LogP1.69
Rot. Bonds6

About ethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate

ethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate (PubChem CID 135302909) has the molecular formula C11H17NO2P+ and a molecular weight of 226.24 g/mol. Its IUPAC name is ethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate
PubChem CID135302909
Molecular FormulaC11H17NO2P+
Molecular Weight226.24 g/mol
Exact Mass226.10
IUPAC Nameethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate
SMILESC=C(C(=O)OCC)C1(CN[P+]2=CC2)CC1
InChIInChI=1S/C11H17NO2P/c1-3-14-10(13)9(2)11(4-5-11)8-12-15-6-7-15/h6,12H,2-5,7-8H2,1H3/q+1
InChIKeyVNJWWOLIYUEMQW-UHFFFAOYSA-N
XLogP1.69
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate?
The IUPAC name of ethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate (CID 135302909) is ethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate is C=C(C(=O)OCC)C1(CN[P+]2=CC2)CC1.
What is the InChIKey of ethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate?
The InChIKey is VNJWWOLIYUEMQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2P/c1-3-14-10(13)9(2)11(4-5-11)8-12-15-6-7-15/h6,12H,2-5,7-8H2,1H3/q+1.
What are the key properties of ethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate?
ethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate has a molecular weight of 226.24 g/mol, XLogP of 1.69, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[(2H-phosphiren-1-ium-1-ylamino)methyl]cyclopropyl]prop-2-enoate is sourced from PubChem (CID 135302909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).