(E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine

C15H27BN2O3 — CID 177407968

IUPAC(E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine
SMILESCOC[C@H]1CCCN1/N=C/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BN2O3/c1-14(2)15(3,4)21-16(20-14)9-7-10-17-18-11-6-8-13(18)12-19-5/h7,9-10,13H,6,8,11-12H2,1-5H3/b9-7+,17-10+/t13-/m1/s1
InChIKeyYEEZWQPWZYTDKB-ZBGLROHASA-N
MW294.20 g/mol
LogP2.27
Rot. Bonds5

About (E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine

(E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine (PubChem CID 177407968) has the molecular formula C15H27BN2O3 and a molecular weight of 294.20 g/mol. Its IUPAC name is (E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine.

Molecular Properties

Compound Name(E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine
PubChem CID177407968
Molecular FormulaC15H27BN2O3
Molecular Weight294.20 g/mol
Exact Mass294.21
IUPAC Name(E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine
SMILESCOC[C@H]1CCCN1/N=C/C=C/B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H27BN2O3/c1-14(2)15(3,4)21-16(20-14)9-7-10-17-18-11-6-8-13(18)12-19-5/h7,9-10,13H,6,8,11-12H2,1-5H3/b9-7+,17-10+/t13-/m1/s1
InChIKeyYEEZWQPWZYTDKB-ZBGLROHASA-N
XLogP2.27
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.20
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N,N'-bis[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]pentane-1,5-diimine
CID 10892701
(E,6E,8E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]deca-6,8-dien-1-imine
CID 177391876
N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-triethylsilylethanimine
CID 23241582
(1E)-1-[2-(methoxymethyl)pyrrolidin-1-yl]iminopent-4-en-2-ol
CID 177492712
(E)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2-dimethyl-1,3-dioxan-4-imine
CID 177488855
(E)-2-methoxy-N-[(2S)-2-(2-methoxyethoxymethyl)pyrrolidin-1-yl]ethanimine
CID 11128124
(E)-N-[2-(methoxymethyl)pyrrolidin-1-yl]butan-2-imine
CID 13198371
(Z)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2,2,6,6-tetramethyl-3-[(2S)-2-methylbutyl]oxan-4-imine
CID 135014109
[(1E)-1-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]imino-3-methylbutan-2-yl] acetate
CID 10978077
(Z,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-methyl-3-phenylpropan-1-imine
CID 135050661
(2R)-1-ethyl-2-(methoxymethyl)pyrrolidine
CID 59678139
(E,2S)-N-[(2S)-2-(methoxymethyl)pyrrolidin-1-yl]-2-phenylmethoxypropan-1-imine
CID 10956776

Frequently Asked Questions

What is the IUPAC name of (E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine?
The IUPAC name of (E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine (CID 177407968) is (E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine.
What is the SMILES notation for (E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine?
The canonical SMILES for (E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine is COC[C@H]1CCCN1/N=C/C=C/B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of (E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine?
The InChIKey is YEEZWQPWZYTDKB-ZBGLROHASA-N. The full InChI is InChI=1S/C15H27BN2O3/c1-14(2)15(3,4)21-16(20-14)9-7-10-17-18-11-6-8-13(18)12-19-5/h7,9-10,13H,6,8,11-12H2,1-5H3/b9-7+,17-10+/t13-/m1/s1.
What are the key properties of (E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine?
(E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine has a molecular weight of 294.20 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-imine is sourced from PubChem (CID 177407968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).