(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

C14H16BrNO2 — CID 7964689

IUPAC(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Br)c1)NC[C@H]1CCCO1
InChIInChI=1S/C14H16BrNO2/c15-12-4-1-3-11(9-12)6-7-14(17)16-10-13-5-2-8-18-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,16,17)/b7-6+/t13-/m1/s1
InChIKeyXLFHCRDIRXWBFI-KTRBRXNASA-N
MW310.19 g/mol
LogP2.76
Rot. Bonds4

About (E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide

(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (PubChem CID 7964689) has the molecular formula C14H16BrNO2 and a molecular weight of 310.19 g/mol. Its IUPAC name is (E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
PubChem CID7964689
Molecular FormulaC14H16BrNO2
Molecular Weight310.19 g/mol
Exact Mass309.04
IUPAC Name(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
SMILESO=C(/C=C/c1cccc(Br)c1)NC[C@H]1CCCO1
InChIInChI=1S/C14H16BrNO2/c15-12-4-1-3-11(9-12)6-7-14(17)16-10-13-5-2-8-18-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,16,17)/b7-6+/t13-/m1/s1
InChIKeyXLFHCRDIRXWBFI-KTRBRXNASA-N
XLogP2.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.19
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-chlorophenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 825443
(E)-3-(1,3-benzodioxol-5-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 725844
(E)-3-(5-bromothiophen-2-yl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 51148126
N'-(3-bromophenyl)-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 2274084
(E)-N-[[(2S)-oxolan-2-yl]methyl]-3-thiophen-2-ylprop-2-enamide
CID 896790
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 8021390
(E)-3-(2-cyanophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 47136479
(E)-3-[4-(methoxymethoxy)phenyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 110497183
3-(4-butoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 2792148
(E)-3-(2-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 895784
(E)-3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]prop-2-enamide
CID 79039444
2-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26724505

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide (CID 7964689) is (E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is O=C(/C=C/c1cccc(Br)c1)NC[C@H]1CCCO1.
What is the InChIKey of (E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
The InChIKey is XLFHCRDIRXWBFI-KTRBRXNASA-N. The full InChI is InChI=1S/C14H16BrNO2/c15-12-4-1-3-11(9-12)6-7-14(17)16-10-13-5-2-8-18-13/h1,3-4,6-7,9,13H,2,5,8,10H2,(H,16,17)/b7-6+/t13-/m1/s1.
What are the key properties of (E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide?
(E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide has a molecular weight of 310.19 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide is sourced from PubChem (CID 7964689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).